2016
| Overcoming mTOR resistance mutations with a new-generation mTOR inhibitor Nature 534 (7606) (2016) 272-276 |
| Crystal structures of the M1 and M4 muscarinic acetylcholine receptors Nature 531 (7594) (2016) 335-340 |
| Inhibition of Mcl-1 through covalent modification of a noncatalytic lysine side chain Nature Chemical Biology 12 (11) (2016) 931-936 |
| Inhibitors of Mycobacterium tuberculosis DosRST signaling and persistence Nature Chemical Biology (2016) |
| Dynamic undocking and the quasi-bound state as tools for drug discovery Nature Chemistry (2016) |
| Development of background-free tame fluorescent probes for intracellular live cell imaging Nature Communications 7 (2016) |
| Human acid sphingomyelinase structures provide insight to molecular basis of Niemann–Pick disease Nature Communications 7 (2016) |
| Calpain research for drug discovery: challenges and potential Nature Reviews Drug Discovery (2016) |
| Mapping the chemical chromatin reactivation landscape identifies BRD4-TAF1 cross-talk Nature chemical biology (2016) |
| Addicting diverse bacteria to a noncanonical amino acid Nature chemical biology 12 (3) (2016) 138-140 |
| Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments Nature communications 7 (2016) |
| Genome assembly and geospatial phylogenomics of the bed bug Cimex lectularius Nature communications 7 (2016) |
| Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors Journal of Medicinal Chemistry 59 (16) (2016) 7651-7666 |
| Substituent Effects on Drug–Receptor H-bond Interactions: Correlations Useful for the Design of Kinase Inhibitors Journal of Medicinal Chemistry (2016) |
| Hit-to-lead optimization of mouse Trace Amine Associated Receptor 1 (mTAAR1) agonists with a diphenylmethane-scaffold: Design, Synthesis, and biological study Journal of Medicinal Chemistry (2016) |
| Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6) Journal of Medicinal Chemistry 59 (17) (2016) 8094-8102 |
| Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses Journal of Medicinal Chemistry 59 (13) (2016) 6303-6312 |
| Fragment-based Identification of Influenza Endonuclease Inhibitors Journal of Medicinal Chemistry (2016) |
| Amending HIV drugs: a novel small-molecule approach to target lupus anti-DNA antibodies Journal of Medicinal Chemistry 59 (19) (2016) 8859-8867 |
| A Novel Potent and Highly Specific Inhibitor against Influenza Viral N1–N9 Neuraminidases: Insight into Neuraminidase–Inhibitor Interactions Journal of medicinal chemistry 59 (10) (2016) 4563-4577 |
| Melanin-Concentrating Hormone Receptor 1 Antagonists Lacking an Aliphatic Amine: Synthesis and Structure–Activity Relationships of Novel 1-(Imidazo [1, 2-a] pyridin-6-yl) pyridin-2 (1 H)-one Derivatives Journal of medicinal chemistry 59 (3) (2016) 1116-1139 |
| Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors Journal of medicinal chemistry 59 (9) (2016) 4352-4363 |
| Discovery and Structure-Based Optimization of 2-Ureidothiophene-3-carboxylic Acids as Dual Bacterial RNA Polymerase and Viral Reverse Transcriptase Inhibitors Journal of medicinal chemistry 59 (15) (2016) 7212-7222 |
| New 4-Functionalized Glutamate Analogues Are Selective Agonists at Metabotropic Glutamate Receptor Subtype 2 or Selective Agonists at Metabotropic Glutamate Receptor Group III Journal of medicinal chemistry 59 (3) (2016) 914-924 |
| Design, Synthesis and Preclinical Evaluation of 4-Substituted-5-methyl-furo [2, 3-d] pyrimidines as Microtubule Targeting Agents that are Effective against Multidrug Resistant Cancer Cells Journal of medicinal chemistry (2016) |
| Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure–Activity Relationship Study Journal of medicinal chemistry 59 (4) (2016) 1599-1612 |
| Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design Journal of medicinal chemistry 59 (8) (2016) 3935-3952 |
| Heterocyclic replacements for benzene: Maximising ADME benefits by considering individual ring isomers European Journal of Medicinal Chemistry 124 (2016) 1057-1068 |
| Synthesis, anticancer activity and photostability of novel 3-ethyl-2-mercapto-thieno [2, 3-d] pyrimidin-4 (3H)-ones European Journal of Medicinal Chemistry 123 (2016) 69-79 |
| Synthesis, biological evaluation and molecular modeling study of thiadiazolo [3, 2-a][1, 3] diazepine analogues of HIE-124 as a new class of short acting hypnotics European Journal of Medicinal Chemistry 124 (2016) 237-247 |
| Synthesis and evaluation of xanthine oxidase inhibitory and antioxidant activities of 2-arylbenzo [b] furan derivatives based on salvianolic acid C European Journal of Medicinal Chemistry 124 (2016) 637-648 |
| Novel ferulic amide derivatives with tertiary amine side chain as acetylcholinesterase and butyrylcholinesterase inhibitors: The influence of carbon spacer length, alkylamine and aromatic group European Journal of Medicinal Chemistry (2016) |
| Syntheses of new 3-thiazolyl coumarin derivatives, in vitro α-glucosidase inhibitory activity, and molecular modeling studies European Journal of Medicinal Chemistry 122 (2016) 196-204 |
| Design, synthesis, anticancer, antimicrobial activities and molecular docking studies of theophylline containing acetylenes and theophylline containing 1, 2, 3-triazoles with variant nucleoside derivatives European Journal of Medicinal Chemistry 123 (2016) 379-396 |
| Affinity-based small fluorescent probe for NAD (P) H: quinone oxidoreductase 1 (NQO1). Design, synthesis and pharmacological evaluation European Journal of Medicinal Chemistry (2016) |
| Identification of new potent phthalazine derivatives with VEGFR-2 and EGFR kinase inhibitory activity European Journal of Medicinal Chemistry 123 (2016) 191-201 |
| Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies European Journal of Medicinal Chemistry (2016) |
| Rational modification of donepezil as multifunctional acetylcholinesterase inhibitors for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry 123 (2016) 282-297 |
| Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibitory activities and molecular docking studies of substituted 2-mercapto-4 (3H)-quinazolinones European Journal of Medicinal Chemistry (2016) |
| Discovery of a sulfamate-based steroid sulfatase inhibitor with intrinsic selective estrogen receptor modulator properties European journal of medicinal chemistry 119 (2016) 169-182 |
| Novel optimization of valmerins (tetrahydropyrido [1, 2-a] isoindolones) as potent dual CDK5/GSK3 inhibitors European journal of medicinal chemistry 115 (2016) 311-325 |
| 1-Piperazinylphthalazines as potential VEGFR-2 inhibitors and anticancer agents: Synthesis and in vitro biological evaluation European journal of medicinal chemistry 107 (2016) 165-179 |
| Chroman-4-one and chromone based somatostatin β-turn mimetics European journal of medicinal chemistry 114 (2016) 59-64 |
| Structural refinement of pyrazolo [4, 3-d] pyrimidine derivatives to obtain highly potent and selective antagonists for the human A 3 adenosine receptor European journal of medicinal chemistry 108 (2016) 117-133 |
| Synthesis, anti-inflammatory, analgesic and COX-1/2 inhibition activities of anilides based on 5, 5-diphenylimidazolidine-2, 4-dione scaffold: Molecular docking studies European journal of medicinal chemistry 115 (2016) 121-131 |
| 5, 7-Disubstituted-[1, 2, 4] triazolo [1, 5-a][1, 3, 5] triazines as pharmacological tools to explore the antagonist selectivity profiles toward adenosine receptors European journal of medicinal chemistry 108 (2016) 529-541 |
| Synthesis and biological evaluation of quinoline analogues of flavones as potential anticancer agents and tubulin polymerization inhibitors European journal of medicinal chemistry 114 (2016) 14-23 |
| Tricyclic pyrazoles. Part 8. Synthesis, biological evaluation and modelling of tricyclic pyrazole carboxamides as potential CB 2 receptor ligands with antagonist/inverse agonist properties European journal of medicinal chemistry 112 (2016) 66-80 |
| VP1 crystal structure-guided exploration and optimization of 4, 5-dimethoxybenzene-based inhibitors of rhinovirus 14 infection European journal of medicinal chemistry 115 (2016) 453-462 |
| Structure based medicinal chemistry-driven strategy to design substituted dihydropyrimidines as potential antileishmanial agents European journal of medicinal chemistry 115 (2016) 230-244 |
| neo-Clerodane diterpenoids from Scutellaria barbata mediated inhibition of P-glycoprotein in MCF-7/ADR cells European journal of medicinal chemistry 121 (2016) 238-249 |
| Design, synthesis and Structure–activity relationship studies of new thiazole-based free fatty acid receptor 1 agonists for the treatment of type 2 diabetes European journal of medicinal chemistry 113 (2016) 246-257 |
| Synthesis, characterization and in vitro evaluation of amphiphilic ion pairs of erythromycin and kanamycin antibiotics with liposaccharides European journal of medicinal chemistry 120 (2016) 329-337 |
| Novel cis-selective and non-epimerisable C3 hydroxy azapodophyllotoxins targeting microtubules in cancer cells European journal of medicinal chemistry 110 (2016) 311-325 |
| Design of a novel thiophene inhibitor of 15-lipoxygenase-1 with both anti-inflammatory and neuroprotective properties European journal of medicinal chemistry 122 (2016) 786-801 |
| Design and synthesis of some novel 4-Chloro-N-(4-(1-(2-(2-cyanoacetyl) hydrazono) ethyl) phenyl) benzenesulfonamide derivatives as anticancer and radiosensitizing agents European journal of medicinal chemistry 117 (2016) 8-18 |
| Improvement of chitinase Pachi with nematicidal activities by random mutagenesis International Journal of Biological Macromolecules (2016) |
| Inhibition kinetics and molecular simulation of p-substituted cinnamic acid derivatives on tyrosinase International Journal of Biological Macromolecules (2016) |
| Mutational analysis and stability characterization of a novel esterase of lipolytic enzyme family VI from Shewanella sp International Journal of Biological Macromolecules 93 (2016) 655-664 |
| Biological properties of Hertia cheirifolia L. flower extracts and effect of the nopol on α-glucosidase International Journal of Biological Macromolecules (2016) |
| Structural aspects of the interaction of anticancer drug Actinomycin-D to the GC rich region of hmgb1 gene International journal of biological macromolecules 87 (2016) 433-442 |
| Influence of structural features of carrageenan on the formation of polyelectrolyte complexes with chitosan International journal of biological macromolecules 84 (2016) 434-441 |
| 4-Hydroxy cinnamic acid as mushroom preservation: Anti-tyrosinase activity kinetics and application International journal of biological macromolecules 86 (2016) 489-495 |
| DNA shuffling of uricase gene leads to a more “human like” chimeric uricase with increased uricolytic activity International journal of biological macromolecules 82 (2016) 522-529 |
| Consensus Diversity Plots: a global diversity analysis of chemical libraries Journal of Cheminformatics 8 (1) (2016) 63 |
| BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions Journal of Cheminformatics 8 (1) (2016) 34 |
| ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling Journal of cheminformatics 8 (1) (2016) 1 |
| Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning Journal of cheminformatics 8 (1) (2016) 1 |
| Thiol dependent intramolecular locking of Orai1 channels Scientific Reports 6 (2016) |
| The use of cellular thermal shift assay (CETSA) to study Crizotinib resistance in ALK-expressing human cancers Scientific Reports 6 (2016) |
| Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2-and NCK-interacting Kinase Inhibitor Scientific Reports 6 (2016) |
| Predicted structure of a Minus-C OBP from Batocera horsfieldi (Hope) suggests an intermediate structure in evolution of OBPs Scientific Reports 6 (2016) |
| Standardized Chinese Formula Xin-Ke-Shu inhibits the myocardium Ca2+ overloading and metabolic alternations in isoproterenol-induced myocardial infarction rats Scientific Reports 6 (2016) |
| Glycosides from edible sea cucumbers stimulate macrophages via purinergic receptors Scientific Reports 6 (2016) |
| Caenorhabditis elegans as a model system to study post-translational modifications of human transthyretin Scientific Reports 6 (2016) |
| A humanized anti-DLL4 antibody promotes dysfunctional angiogenesis and inhibits breast tumor growth Scientific Reports 6 (2016) |
| A Novel Nitrobenzoate Microtubule Inhibitor that Overcomes Multidrug Resistance Exhibits Antitumor Activity Scientific Reports 6 (2016) |
| Inferences of drug responses in cancer cells from cancer genomic features and compound chemical and therapeutic properties Scientific Reports 6 (2016) |
| Spiro [pyrrolidine-3, 3´-oxindole] as potent anti-breast cancer compounds: Their design, synthesis, biological evaluation and cellular target identification Scientific Reports 6 (2016) |
| Identification of Polo-like kinase 1 interaction inhibitors using a novel cell-based assay Scientific Reports 5 (2016) |
| A structural insight into the negative effects of opioids in analgesia by modulating the TLR4 signaling: An in silico approach Scientific Reports 6 (2016) |
| Identification of hepta-histidine as a candidate drug for Huntington’s disease by in silico-in vitro-in vivo-integrated screens of chemical libraries Scientific Reports 6 (2016) |
| Identification of lactate dehydrogenase as a mammalian pyrroloquinoline quinone (PQQ)-binding protein Scientific reports 6 (2016) |
| Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors Scientific reports 6 (2016) |
| Truncation of the unique N-terminal domain improved the thermos-stability and specific activity of alkaline α-amylase Amy703 Scientific reports 6 (2016) |
| Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility Scientific reports 6 (2016) |
| Influence of plasma-activated compounds on melanogenesis and tyrosinase activity Scientific reports 6 (2016) |
| Design and Synthesis of Potent in Vitro and in Vivo Anticancer Agents Based on 1-(3′, 4′, 5′-Trimethoxyphenyl)-2-Aryl-1H-Imidazole Scientific reports 6 (2016) |
| Identification of Leishmania donovani Topoisomerase 1 inhibitors via intuitive scaffold hopping and bioisosteric modification of known Top 1 inhibitors Scientific reports 6 (2016) |
| Hxt13, Hxt15, Hxt16 and Hxt17 from Saccharomyces cerevisiae represent a novel type of polyol transporters Scientific reports 6 (2016) |
| Molecular Mechanism for Conformational Dynamics of Ras· GTP Elucidated from In-Situ Structural Transition in Crystal Scientific reports 6 (2016) |
| Molecular evolution of gas cavity in [NiFeSe] hydrogenases resurrected in silico Scientific reports 6 (2016) |
| Cross Reactive Material 197 glycoconjugate vaccines contain privileged conjugation sites Scientific reports 6 (2016) |
| Discovery of a specific inhibitor of human GLUT5 by virtual screening and in vitro transport evaluation Scientific reports 6 (2016) |
| A rationally engineered yeast pyruvyltransferase Pvg1p introduces sialylation-like properties in neo-human-type complex oligosaccharide Scientific reports 6 (2016) |
| Automatically updating predictive modeling workflows support decision-making in drug design Future Medicinal Chemistry 8 (14) (2016) 1779-1796 |
| Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks Future Medicinal Chemistry 8 (14) (2016) 1769-1778 |
| Chemoinformatic expedition of the chemical space of fungal products Future Medicinal Chemistry 8 (12) (2016) 1399-1412 |
| On the origins of three-dimensionality in drug-like molecules Future Medicinal Chemistry 8 (14) (2016) 1753-1767 |
| Substituted 2-(2-aminopyrimidin-4-yl) pyridine-4-carboxylates as potent inhibitors of JumonjiC domain-containing histone demethylases Future medicinal chemistry (0) (2016) |
| Optimizing the macrocyclic diterpenic core toward the reversal of multidrug resistance in cancer Future medicinal chemistry 8 (6) (2016) 629-645 |
| Identification of novel 2-(1 H-indol-1-yl)-benzohydrazides CXCR4 ligands impairing breast cancer growth and motility Future medicinal chemistry 8 (2) (2016) 93-106 |
| Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex Journal of Chemical Information and Modeling 56 (3) (2016) 535-547 doi |
| Computational Discovery and Experimental Confirmation of TLR9 Receptor Antagonist Leads Journal of Chemical Information and Modeling 56 (9) (2016) 1835-1846 |
| Discovery of Covalent Ligands via Noncovalent Docking by Dissecting Covalent Docking Based on a “Steric-Clashes Alleviating Receptor (SCAR)” Strategy Journal of Chemical Information and Modeling 56 (8) (2016) 1563-1575 |
| Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability Journal of Chemical Information and Modeling 56 (11) (2016) 2243-2252 |
| Prediction of activity cliffs using condensed graphs of reaction representations, descriptor recombination, support vector machine classification, and support vector regression Journal of Chemical Information and Modeling 56 (9) (2016) 1631-1640 |
| Cheminformatics Modeling of Adverse Drug Responses by Clinically Relevant Mutants of Human Androgen Receptor Journal of Chemical Information and Modeling (2016) |
| The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors Journal of Chemical Information and Modeling (2016) |
| Fragment-Based Analysis of Ligand Dockings Improves Classification of Actives Journal of Chemical Information and Modeling 56 (8) (2016) 1597-1607 |
| Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes Journal of chemical information and modeling 56 (3) (2016) 580-587 |
| An Efficient and Versatile Tool for Lead Structure Generation and Optimization Journal of chemical information and modeling 56 (2) (2016) 435-453 |
| LEADS-PEP: a benchmark data set for assessment of peptide docking performance Journal of chemical information and modeling 56 (1) (2016) 188-200 |
| Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner Journal of chemical information and modeling 56 (4) (2016) 788-801 |
| Impact of Surface Water Layers on Protein–Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case? Journal of chemical information and modeling 56 (1) (2016) 223-233 |
| Prediction of Protein Kinase–Ligand Interactions Through 2.5 D Kinochemometrics Journal of chemical information and modeling (2016) |
| Protease Inhibitors in View of Peptide Substrate Databases Journal of chemical information and modeling (2016) |
| CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma Journal of chemical information and modeling (2016) |
| ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting Journal of chemical information and modeling 56 (4) (2016) 763-773 |
| Anti-proliferative and Computational Studies of Two New Pregnane Glycosides from Desmidorchis flava Bioorganic Chemistry (2016) |
| In silico binding analysis and SAR elucidations of newly designed benzopyrazine analogs as potent inhibitors of thymidine phosphorylase Bioorganic Chemistry 68 (2016) 80-89 |
| Design, synthesis, cyclooxygenase inhibition and biological evaluation of new 1, 3, 5-triaryl-4, 5-dihydro-1H-pyrazole derivatives possessing amino/methanesulfonyl pharmacophore Bioorganic Chemistry (2016) |
| Synthesis of pyrimidine-2, 4, 6-trione derivatives: Anti-oxidant, anti-cancer, α-glucosidase, β-glucuronidase inhibition and their molecular docking studies Bioorganic Chemistry 68 (2016) 72-79 |
| Coumarin-thiazole and-oxadiazole derivatives: Synthesis, bioactivity and docking studies for aldose/aldehyde reductase inhibitors Bioorganic Chemistry 68 (2016) 177-186 |
| Design, synthesis, molecular docking, anti-Proteus mirabilis and urease inhibition of new fluoroquinolone carboxylic acid derivatives Bioorganic Chemistry (2016) |
| Synthesis, in vitro α-glucosidase inhibitory activity and molecular docking studies of new thiazole derivatives Bioorganic Chemistry 68 (2016) 245-258 |
| 3-Substituted-4-hydroxycoumarin as a new scaffold with potent CDK inhibition and promising anticancer effect: Synthesis, molecular modeling and QSAR studies Bioorganic Chemistry 67 (2016) 116-129 |
| Synthesis, molecular docking studies of hybrid benzimidazole as α-glucosidase inhibitor Bioorganic Chemistry (2016) |
| Experimental, computational and chemometrics studies of BSA-vitamin B6 interaction by UV–Vis, FT-IR, fluorescence spectroscopy, molecular dynamics simulation and hard-soft modeling methods Bioorganic Chemistry 68 (2016) 124-136 |
| Synthesis of novel disulfide and sulfone hybrid scaffolds as potent β-glucuronidase inhibitor Bioorganic Chemistry 68 (2016) 15-22 |
| Symmetrical aryl linked bis-iminothiazolidinones as new chemical entities for the inhibition of monoamine oxidases: Synthesis, in vitro biological evaluation and molecular modelling analysis Bioorganic Chemistry (2016) |
| Synthesis and in vitro acetylcholinesterase and butyrylcholinesterase inhibitory potential of hydrazide based Schiff bases Bioorganic Chemistry 68 (2016) 30-40 |
| Benzimidazole derivatives as new α-glucosidase inhibitors and in silico studies Bioorganic chemistry 64 (2016) 29-36 |
| Synthesis, cytotoxic activity, and tubulin polymerization inhibitory activity of new pyrrol-2 (3H)-ones and pyridazin-3 (2H)-ones Bioorganic chemistry 66 (2016) 46-62 |
| Dihydropyrimidine based hydrazine dihydrochloride derivatives as potent urease inhibitors Bioorganic chemistry 64 (2016) 85-96 |
| Design, synthesis and biological screening of new 4-thiazolidinone derivatives with promising COX-2 selectivity, anti-inflammatory activity and gastric safety profile Bioorganic chemistry 64 (2016) 1-12 |
| Synthesis, characterization, molecular modeling, and potential antimicrobial and anticancer activities of novel 2-aminoisoindoline-1, 3-dione derivatives Bioorganic chemistry 66 (2016) 1-11 |
| Design, synthesis and antitumor activity of novel pyrazolo [3, 4-d] pyrimidine derivatives as EGFR-TK inhibitors Bioorganic chemistry 66 (2016) 88-96 |
| Computational chemistry at Janssen Journal of Computer-Aided Molecular Design (2016) 1-7 |
| The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method Journal of Computer-Aided Molecular Design (2016) 1-13 |
| Computer-aided drug discovery research at a global contract research organization Journal of Computer-Aided Molecular Design (2016) 1-10 |
| Computer-aided drug design at Boehringer Ingelheim Journal of Computer-Aided Molecular Design (2016) 1-11 |
| Enabling drug discovery project decisions with integrated computational chemistry and informatics Journal of Computer-Aided Molecular Design (2016) 1-5 |
| Overview of the SAMPL5 host–guest challenge: Are we doing better? Journal of computer-aided molecular design (2016) 1-19 |
| Computational analysis of EBNA1 “druggability” suggests novel insights for Epstein-Barr virus inhibitor design Journal of computer-aided molecular design 30 (4) (2016) 285-303 |
| DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015 Journal of computer-aided molecular design 30 (9) (2016) 773-789 |
| D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions Journal of computer-aided molecular design 30 (9) (2016) 651-668 |
| A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs Journal of computer-aided molecular design 30 (4) (2016) 347-363 |
| New insights into the stereochemical requirements of the bradykinin B2 receptor antagonists binding Journal of computer-aided molecular design 30 (1) (2016) 85-101 |
| Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A Journal of computer-aided molecular design 30 (6) (2016) 447-456 |
| Docking-undocking combination applied to the D3R Grand Challenge 2015 Journal of computer-aided molecular design 30 (9) (2016) 805-815 |
| The Search for Covalently Ligandable Proteins in Biological Systems Molecules 21 (9) (2016) 1170 |
| Design, Synthesis, Antimicrobial Evaluation and Molecular Modeling Study of 1, 2, 4-Triazole-Based 4-Thiazolidinones Molecules 21 (5) (2016) 568 |
| AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking Molecules 21 (11) (2016) 1604 |
| Improved Homology Model of the Human all-trans Retinoic Acid Metabolizing Enzyme CYP26A1 Molecules 21 (3) (2016) 351 |
| Multi-Layer Identification of Highly-Potent ABCA1 Up-Regulators Targeting LXRβ Using Multiple QSAR Modeling, Structural Similarity Analysis, and Molecular Docking Molecules 21 (12) (2016) 1639 |
| A New Alkamide with an Endoperoxide Structure from Acmella ciliata (Asteraceae) and Its in Vitro Antiplasmodial Activity Molecules 21 (6) (2016) 765 |
| Self Organizing Map-Based Classification of Cathepsin k and S Inhibitors with Different Selectivity Profiles Using Different Structural Molecular Fingerprints: Design and Application for Discovery of Novel Hits Molecules 21 (2) (2016) 175 |
| Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors Molecules 21 (11) (2016) 1554 |
| Laccase Gene Family in Cerrena sp. HYB07: Sequences, Heterologous Expression and Transcriptional Analysis Molecules 21 (8) (2016) 1017 |
| Antimicrobial Activity of Some Novel Armed Thiophene Derivatives and Petra/Osiris/Molinspiration (POM) Analyses Molecules 21 (2) (2016) 222 |
| Activating and Attenuating the Amicoumacin Antibiotics Molecules 21 (7) (2016) 824 |
| Hydrazonoyl Chlorides as Precursors for Synthesis of Novel Bis-Pyrrole Derivatives Molecules 21 (3) (2016) 326 |
| An NMR-guided screening method for selective fragment docking and synthesis of a warhead inhibitor Molecules 21 (7) (2016) 846 |
| Analysis of potential amino acid biomarkers in brain tissue and the effect of galangin on cerebral ischemia Molecules 21 (4) (2016) 438 |
| Janus Compounds, 5-Chloro-N4-methyl-N4-aryl-9H-pyrimido [4, 5-b] indole-2, 4-diamines, Cause Both Microtubule Depolymerizing and Stabilizing Effects Molecules 21 (12) (2016) 1661 |
| Phenolic Constituents of Medicinal Plants with Activity against Trypanosoma brucei Molecules 21 (4) (2016) 480 |
| Computational Approaches for the Discovery of Human Proteasome Inhibitors: An Overview Molecules 21 (7) (2016) 927 |
| Virtual Screening of Small Drug‐Like Compounds Stimulating the Enzymatic Activity of Kallikrein‐Related Peptidase 3 (KLK3) ChemMedChem 11 (18) (2016) 2043-2049 |
| Isoxazolines: a novel chemotype highly effective on ectoparasites ChemMedChem 11 (3) (2016) 270-276 |
| Novel Triazolopyrimidine‐Derived Cannabinoid Receptor 2 Agonists as Potential Treatment for Inflammatory Kidney Diseases ChemMedChem 11 (2) (2016) 179-189 |
| Clickable 4‐Oxo‐β‐lactam‐Based Selective Probing for Human Neutrophil Elastase Related Proteomes ChemMedChem 11 (18) (2016) 2037-2042 |
| Design and Synthesis of Fluorescent Acyclic Nucleoside Phosphonates as Potent Inhibitors of Bacterial Adenylate Cyclases ChemMedChem 11 (22) (2016) 2534-2546 |
| Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High‐Resolution Crystal Structures ChemMedChem 11 (3) (2016) 309-319 |
| Subtle Structural Differences Trigger Inhibitory Activity of Propafenone Analogues at the Two Polyspecific ABC Transporters: P‐Glycoprotein (P‐gp) and Breast Cancer Resistance Protein (BCRP) ChemMedChem (2016) |
| Structure‐Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics ChemMedChem 11 (7) (2016) 718-729 |
| Isoxazole‐Based‐Scaffold Inhibitors Targeting Cyclooxygenases (COXs) ChemMedChem 11 (11) (2016) 1172-1187 |
| The Length and Flexibility of the 2‐Substituent of 9‐Ethyladenine Derivatives Modulate Affinity and Selectivity for the Human A2A Adenosine Receptor ChemMedChem (2016) |
| Small‐Molecule CD4 Mimics Containing Mono‐cyclohexyl Moieties as HIV Entry Inhibitors ChemMedChem (2016) |
| Fluorine Scan of Inhibitors of the Cysteine Protease Human Cathepsin L: Dipolar and Quadrupolar Effects in the π‐Stacking of Fluorinated Phenyl Rings on Peptide Amide Bonds ChemMedChem 11 (10) (2016) 1042-1047 |
| Identification and Structure–Activity Relationship Studies of Small‐Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1 ChemMedChem 11 (20) (2016) 2327-2338 |
| A 2D-QSAR and Grid-Independent Molecular Descriptor (GRIND) Analysis of Quinoline-Type Inhibitors of Akt2: Exploration of the Binding Mode in the Pleckstrin Homology (PH) Domain PLOS ONE 11 (12) (2016) e0168806 |
| Genome-wide characterization of major intrinsic proteins in four grass plants and their non-aqua transport selectivity profiles with comparative perspective PLoS One 11 (6) (2016) e0157735 |
| In Vivo, In Vitro, and In Silico Characterization of Peptoids as Antimicrobial Agents PloS one 11 (2) (2016) e0135961 |
| Oxazin-5-Ones as a Novel Class of Penicillin Binding Protein Inhibitors: Design, Synthesis and Structure Activity Relationship PloS one 11 (10) (2016) e0163467 |
| Role of Decorin Core Protein in Collagen Organisation in Congenital Stromal Corneal Dystrophy (CSCD) PloS one 11 (2) (2016) e0147948 |
| Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach PloS one 11 (2) (2016) e0147761 |
| Structure-Activity Relationship Studies of N-and C-Terminally Modified Secretin Analogs for the Human Secretin Receptor PloS one 11 (3) (2016) e0149359 |
| The Open Form Inducer Approach for Structure-Based Drug Design PloS one 11 (11) (2016) e0167078 |
| Trisubstituted-Imidazoles Induce Apoptosis in Human Breast Cancer Cells by Targeting the Oncogenic PI3K/Akt/mTOR Signaling Pathway PloS one 11 (4) (2016) e0153155 |
| Identification of a Novel Inhibitory Allosteric Site in p38α PloS one 11 (11) (2016) e0167379 |
| Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs–An Ab Initio Fragment Molecular Orbital Study PloS one 11 (11) (2016) e0166275 |
| Production of a Locus-and Allele-Specific Monoclonal Antibody for the Characterization of SLA-1* 0401 mRNA and Protein Expression Levels in MHC-Defined Microminipigs PloS one 11 (10) (2016) e0164995 |
| Retigabine, a K v 7.2/K v 7.3-Channel Opener, Attenuates Drug-Induced Seizures in Knock-In Mice Harboring Kcnq2 Mutations PloS one 11 (2) (2016) e0150095 |
| Utility of a Phylogenetic Perspective in Structural Analysis of CYP72A Enzymes from Flowering Plants PloS one 11 (9) (2016) e0163024 |
| Oxidative Deamination of Serum Albumins by (-)-Epigallocatechin-3-O-Gallate: A Potential Mechanism for the Formation of Innate Antigens by Antioxidants PloS one 11 (4) (2016) e0153002 |
| Detailed Analysis of the Binding Mode of Vanilloids to Transient Receptor Potential Vanilloid Type I (TRPV1) by a Mutational and Computational Study PloS one 11 (9) (2016) e0162543 |
| Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors MedChemComm 7 (3) (2016) 519-530 |
| Synthesis and evaluation of donepezil–ferulic acid hybrids as multi-target-directed ligands against Alzheimer's disease MedChemComm 7 (5) (2016) 990-998 |
| Synthesis and biological evaluation of d-gluconhydroximo-1, 5-lactam and its oxime-substituted derivatives as pharmacological chaperones for the treatment of Gaucher disease MedChemComm 7 (2) (2016) 365-370 |
| Predictive proteochemometric models for kinases derived from 3D protein field-based descriptors MedChemComm 7 (5) (2016) 1007-1015 |
| A homology modelling-driven study leading to the discovery of the first mouse trace amine-associated receptor 5 (TAAR5) antagonists MedChemComm 7 (2) (2016) 353-364 |
| From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter MedChemComm 7 (9) (2016) 1819-1831 |
| Design and synthesis of fused soluble epoxide hydrolase/peroxisome proliferator-activated receptor modulators MedChemComm (2016) |
| Design, synthesis, biological evaluation and docking studies of sulfonyl isatin derivatives as monoamine oxidase and caspase-3 inhibitors MedChemComm 7 (8) (2016) 1628-1639 |
| Progress in the development of small molecules as new human A 3 adenosine receptor ligands based on the 3-thiophenylcoumarin core MedChemComm 7 (5) (2016) 845-852 |
| Phenylhydrazones as Correctors of a Mutant Cystic Fibrosis Transmembrane Conductance Regulator Archiv der Pharmazie 349 (2) (2016) 112-123 |
| Unraveling the Alkaline Phosphatase Inhibition, Anticancer, and Antileishmanial Potential of Coumarin–Triazolothiadiazine Hybrids: Design, Synthesis, and Molecular Docking Analysis Archiv der Pharmazie (2016) |
| Design and Synthesis of Substituted Pyridazinone‐1‐Acetylhydrazones as Novel Phosphodiesterase 4 Inhibitors Archiv der Pharmazie 349 (2) (2016) 104-111 |
| Scaffold Hopping Approach to a New Series of Pyridine Derivatives as Potent Inhibitors of CDK2 Archiv der Pharmazie 349 (3) (2016) 224-231 |
| Synthesis, molecular structure, spectral analysis, and biological activity of new malonamide derivatives as α-glucosidase inhibitors Journal of Molecular Structure (2016) |
| Crystal structure, phytochemical study and enzyme inhibition activity of Ajaconine and Delectinine Journal of Molecular Structure 1123 (2016) 441-448 |
| Quantitative Structure-cytotoxicity Relationship of 3-Benzylidenechromanones Anticancer Research 36 (11) (2016) 5803-5812 |
| In silico identification and computational analysis of the nucleotide binding site in the C-terminal domain of Hsp90 Journal of Molecular Graphics and Modelling 70 (2016) 253-274 |
| Molecular Modeling, Simulation and Docking Study of Ebola Virus Glycoproteins Journal of Molecular Graphics and Modelling (2016) |
| An in-silico approach aimed to clarify the role of Y181C and K103N HIV-1 reverse transcriptase mutations versus Indole Aryl Sulphones Journal of Molecular Graphics and Modelling 63 (2016) 49-56 |
| New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy Journal of Molecular Graphics and Modelling 65 (2016) 71-82 |
| Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates Journal of Molecular Graphics and Modelling (2016) |
| Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method Journal of Molecular Graphics and Modelling 69 (2016) 144-153 |
| New insights into the stereochemical requirements of the bradykinin B1 receptor antagonists binding Journal of Molecular Graphics and Modelling 68 (2016) 184-196 |
| Highly predictive support vector machine (SVM) models for anthrax toxin lethal factor (LF) inhibitors Journal of Molecular Graphics and Modelling 63 (2016) 22-28 |
| Application of Tryptophan Fluorescence Bandwidth-Maximum Plot in Analysis of Monoclonal Antibody Structure AAPS PharmSciTech (2016) 1-8 |
| 3D Chemical Similarity Networks for Structure-based Target Prediction and Scaffold Hopping ACS Chemical Biology (2016) |
| Sulfonamides as Selective NaV1. 7 Inhibitors: Optimizing Potency and Pharmacokinetics to Enable in Vivo Target Engagement ACS Medicinal Chemistry Letters 7 (12) (2016) 1062-1067 |
| Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design ACS Medicinal Chemistry Letters 7 (12) (2016) 1124-1129 |
| Structural basis for the effective myostatin inhibition of the mouse myostatin prodomain–derived minimum peptide ACS Medicinal Chemistry Letters (2016) |
| Structure-Guided Design of Novel, Potent and Selective Macrocyclic Plasma Kallikrein Inhibitors ACS Medicinal Chemistry Letters (2016) |
| Identification of Triptophenolide from Tripterygium wilfordii as a Pan-antagonist of Androgen Receptor ACS Medicinal Chemistry Letters (2016) |
| Concise SAR Exploration Based on the “Head-to-Tail” Approach: Discovery of PI4KIIIα inhibitors Bearing Diverse Scaffolds ACS Medicinal Chemistry Letters 7 (10) (2016) 919-923 |
| Discovery of 2′-α-C-Methyl-2′-β-C-fluorouridine Phosphoramidate Prodrugs as Inhibitors of Hepatitis C Virus ACS Medicinal Chemistry Letters (2016) |
| ML418: The first selective, sub-micromolar pore blocker of Kir7. 1 potassium channels ACS chemical neuroscience (2016) |
| Behavioral Analysis of Dopaminergic Activation in Zebrafish and Rats Reveals Similar Phenotypes ACS chemical neuroscience 7 (5) (2016) 633-646 |
| Small-molecule CD4-mimics: Structure-based optimization of HIV-1 entry inhibition ACS medicinal chemistry letters 7 (3) (2016) 330-334 |
| Discovery of Novel Indoline Cholesterol Ester Transfer Protein Inhibitors (CETP) through a Structure-Guided Approach ACS medicinal chemistry letters 7 (3) (2016) 261-265 |
| Discovery of Pyrazolopyridones as a Novel Class of Gyrase B Inhibitors Using Structure Guided Design ACS medicinal chemistry letters 7 (4) (2016) 374-378 |
| Discovery and Optimization of Macrocyclic Quinoxaline-pyrrolo-dihydropiperidinones as Potent Pim-1/2 Kinase Inhibitors ACS medicinal chemistry letters 7 (4) (2016) 408-412 |
| Facile Assembly of Cost-Effective and Locally Applicable or Injectable Nanohemostats for Hemorrhage Control ACS nano 10 (11) (2016) 9957-9973 |
| Virtual Screening Peptida Bioaktif Antihipertensi dari Hidrolisat Kasein Susu Kambing Etawa ALCHEMY: Journal of Chemistry 5 (2) (2016) 45-54 |
| The synthesis and energetic properties of pyridinium and triazolium N-(nitrobenzoyl)-imides ARKIVOC 3 (2016) 99-109 |
| Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods Accounts of Chemical Research 49 (9) (2016) 1646-1657 |
| Molecular Cloning and Homology Modeling of Novel Tyrosylprotein Sulfotransferase of Marine Mollusk Achievements in the Life Sciences 10 (1) (2016) 118-124 |
| Binding interaction between (−)-epigallocatechin-3-gallate (EGCG) of green tea and pepsin Acta Alimentaria 45 (1) (2016) 129-140 |
| XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement Acta Crystallographica Section D: Structural Biology 72 (4) (2016) 586-598 |
| Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library Acta Crystallographica Section F: Structural Biology Communications 72 (5) (2016) |
| Crystal structure of human GDF11 Acta Crystallographica Section F: Structural Biology Communications 72 (3) (2016) |
| Sesquiterpene glycosides from the roots of Codonopsis pilosula Acta Pharmaceutica Sinica B 6 (1) (2016) 46-54 |
| DL0805-2, a novel indazole derivative, relaxes angiotensin II-induced contractions of rat aortic rings by inhibiting Rho kinase and calcium fluxes Acta Pharmacologica Sinica 37 (5) (2016) 604-616 |
| The pyrrolidinoindoline alkaloid Psm2 inhibits platelet aggregation and thrombus formation by affecting PI3K/Akt signaling Acta Pharmacologica Sinica (2016) |
| DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION OF NEW PYRROLOAZEPINES WITH POTENTIAL AND SELECTIVE ANTITUMOR ACTIVITY Acta poloniae pharmaceutica 73 (2016) 359 |
| DESIGN, SYNTHESIS, MOLECULAR DOCKING AND ANTI-BREAST CANCER ACTIVITY OF NOVEL QUINAZOLINONES TARGETING ESTROGEN RECEPTOR α Acta poloniae pharmaceutica 73 (2016) 115 |
| SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF NEW FUSED TRIAZINE DERIVATIVES BASED ON 6-METHYL-3-THIOXO-1, 2, 4-TRIAZIN-5-ONE Acta poloniae pharmaceutica 73 (2016) 79 |
| Identification of novel CAP superfamily protein members of Echinococcus granulosus protoscoleces Acta tropica 158 (2016) 59-67 |
| Removal of ronidazole and sulfamethoxazole from water solutions by adsorption on granular activated carbon: equilibrium and intraparticle diffusion mechanisms Adsorption 22 (1) (2016) 89-103 |
| Understanding the Assembly of an Artificial Protein Nanotube Advanced Materials Interfaces 3 (24) (2016) |
| Chapter One-Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets: A Focus on DNA Methyltransferases Advances in Protein Chemistry and Structural Biology 105 (2016) 1-26 |
| Fluoroquinolones as Urease Inhibitors: Anti-Proteus mirabilis Activity and Molecular Docking Studies American Journal of Microbiological Research 4 (3) (2016) 81-84 |
| Involvement of cell surface TG2 in the aggregation of K562 cells triggered by gluten Amino Acids (2016) 1-15 |
| Limits of rapid log P determination methods for highly lipophilic and flexible compounds Analytica chimica acta 915 (2016) 90-101 |
| Fluorescence polarization-based assays for detecting compounds binding to inactive c-Jun N-terminal kinase 3 and p38α mitogen-activated protein kinase Analytical biochemistry 503 (2016) 28-40 |
| Elucidation of Drug Metabolite Structural Isomers Using Molecular Modeling Coupled with Ion Mobility Mass Spectrometry Analytical chemistry 88 (4) (2016) 2273-2280 |
| Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide Angewandte Chemie International Edition 55 (40) (2016) 12408-12411 |
| Unveiling (−)‐Englerin A as a Modulator of L‐Type Calcium Channels Angewandte Chemie International Edition 55 (37) (2016) 11077-11081 |
| Synthesis and Antimicrobial Evaluation of Amixicile-Based Inhibitors of the Pyruvate: Ferredoxin Oxidoreductases of Anaerobic Bacteria and Epsilon Proteobacteria Antimicrobial agents and chemotherapy (2016) AAC. 00670-16 |
| Combined Bioinformatic and Rational Design Approach To Develop Antimicrobial Peptides against Mycobacterium tuberculosis Antimicrobial agents and chemotherapy 60 (5) (2016) 2757-2764 |
| Dual Inhibition of PI3K/Akt and mTOR by the Dietary Antioxidant, Delphinidin, Ameliorates Psoriatic Features In Vitro and in an Imiquimod-Induced Psoriasis-Like Disease in Mice Antioxidants & Redox Signaling (2016) |
| Tos-Nos-Mos: Synthesis of different aryl sulfonate precursors for the radiosynthesis of the alpha7 nicotinic acetylcholine receptor radioligand [18 F] NS14490 Applied Radiation and Isotopes 114 (2016) 57-62 |
| Synthesis of Novel Chalcones as Acetylcholinesterase Inhibitors Applied Sciences 6 (7) (2016) 198 |
| Structural insights into L-tryptophan dehydrogenase from a photoautotrophic cyanobacterium Nostoc punctiforme Applied and Environmental Microbiology (2016) AEM. 02710-16 |
| Adenosine Monophosphate-Activated Protein Kinase (AMPK) as a Diverse Therapeutic Target: A Computational Perspective Applied biochemistry and biotechnology 178 (4) (2016) 810-830 |
| Fungal biotransformation of tanshinone results in [4+ 2] cycloaddition with sorbicillinol: evidence for enzyme catalysis and increased antibacterial activity Applied microbiology and biotechnology (2016) 1-9 |
| Resolving the 3D spatial orientation of helix I in the closed state of the colicin E1 channel domain by FRET. Insights into the integration mechanism Archives of Biochemistry and Biophysics 608 (2016) 52-73 |
| Gypsy moth pheromone-binding protein-ligand interactions: pH profiles and simulations as tools for detecting polar interactions Archives of Biochemistry and Biophysics 606 (2016) 53-63 |
| New ursane triterpenoids from Ficus pandurata Archives of pharmacal research 39 (7) (2016) 897-911 |
| QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS ANALYSIS OF THE ANTICONVULSANT ACTIVITY OF ERYTHRININE Asian Journal of Pharmaceutical and Clinical Research 9 (2) (2016) 125-129 |
| A Bioinformatics Method for the Production of Antibody-Drug Conjugates Through Site-Specific Cysteine Conjugation BIOINFORMATICS-UPDATED FEATURES AND APPLICATIONS (2016) 31 |
| Designing and screening of universal drug from neem (Azadirachta indica) and standard drug chemicals against influenza virus nucleoprotein BMC Complementary and Alternative Medicine 16 (1) (2016) 519 |
| The pesticidal Cry6Aa toxin from Bacillus thuringiensis is structurally similar to HlyE-family alpha pore-forming toxins BMC biology 14 (1) (2016) 71 |
| A trehalase from Zunongwangia sp.: characterization and improving catalytic efficiency by directed evolution BMC biotechnology 16 (1) (2016) 1 |
| Successful every-other-day liothyronine therapy for severe resistance to thyroid hormone beta with a novel THRB mutation; case report BMC endocrine disorders 16 (1) (2016) 1 |
| Functional conservation of the apoptotic machinery from coral to man: the diverse and complex Bcl-2 and caspase repertoires of Acropora millepora BMC genomics 17 (1) (2016) 1 |
| Heterozygous p. S811F RET gene mutation associated with renal agenesis, oligomeganephronia and total colonic aganglionosis: a case report BMC nephrology 17 (1) (2016) 146 |
| Structuprint: a scalable and extensible tool for two-dimensional representation of protein surfaces BMC structural biology 16 (1) (2016) 1 |
| Preparation of alginate–chitosan–cyclodextrin micro-and nanoparticles loaded with anti-tuberculosis compounds Beilstein Journal of Nanotechnology 7 (1) (2016) 1208-1218 |
| Synthesis, anticancer activity and molecular docking study of Schiff base complexes containing thiazole moiety Beni-Suef University Journal of Basic and Applied Sciences 5 (1) (2016) 85-96 |
| Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters BioNanoScience 6 (4) (2016) 464-472 |
| Capillary electrophoresis mass spectrometry as a tool for untargeted metabolomics Bioanalysis 9 (1) (2016) 99-130 |
| Oxidation of R-and S-omeprazole stereoselectively mediated by liver microsomal cytochrome P450 2C19 enzymes from cynomolgus monkeys and common marmosets Biochemical Pharmacology 120 (2016) 56-62 |
| Novel β-carboline-quinazolinone hybrids disrupt Leishmania donovani redox homeostasis and show promising antileishmanial activity Biochemical Pharmacology (2016) |
| Cholinesterases inhibition and molecular modeling studies of piperidyl-thienyl and 2-pyrazoline derivatives of chalcones Biochemical and Biophysical Research Communications (2016) |
| Optimized inhibition assays reveal different inhibitory responses of hydroxylamine oxidoreductases from beta-and gamma-proteobacterial ammonium-oxidizing bacteria Biochemical and biophysical research communications 476 (3) (2016) 127-133 |
| Tetrandrine ameliorates collagen-induced arthritis in mice by restoring the balance between Th17 and Treg cells via the aryl hydrocarbon receptor Biochemical pharmacology 101 (2016) 87-99 |
| Highly Dynamic Anion–Quadrupole Networks in Proteins Biochemistry 55 (43) (2016) 6056-6069 doi |
| Aspects of Weak Interactions between Folate and Glycine Betaine Biochemistry 55 (45) (2016) 6282-6294 |
| The structure of murine APAO reveals molecular detail of vertebrate polyamine catabolism Biochemistry (2016) |
| Benzobisthiazoles Represent a Novel Scaffold for Kinase Inhibitors of CLK Family Members Biochemistry 55 (3) (2016) 608-617 |
| Recombinant phospholipase A1 of the outer membrane of psychrotrophic Yersinia pseudotuberculosis: Expression, purification, and characterization Biochemistry (Moscow) 81 (1) (2016) 47-57 |
| Combined replacement effects of human modified β-hexosaminidase B and GM2 activator protein on GM2 gangliosidoses fibroblasts Biochemistry and Biophysics Reports (2016) |
| The C-terminal domain of glyceraldehyde 3-phosphate dehydrogenase plays an important role in suppression of tRNA Lys3 packaging into human immunodeficiency virus type-1 particles Biochemistry and Biophysics Reports 8 (2016) 325-332 |
| Inherent conformational flexibility of F 1-ATPase α-subunit Biochimica et Biophysica Acta (BBA)-Bioenergetics 1857 (9) (2016) 1392-1402 |
| Asymmetric dynamics of ion channel forming proteins—Hepatitis C virus (HCV) p7 bundles Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (7) (2016) 1462-1470 |
| The promiscuous ectonucleotidase NPP1: Molecular insights into substrate binding and hydrolysis Biochimica et Biophysica Acta (BBA)-General Subjects (2016) |
| Hydration of proteins and nucleic acids: Advances in experiment and theory. A review Biochimica et Biophysica Acta (BBA)-General Subjects 1860 (9) (2016) 1821-1835 |
| The novel R347g pathogenic mutation of aromatic amino acid decarboxylase provides additional molecular insights into enzyme catalysis and deficiency Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1864 (6) (2016) 676-682 |
| Caenorhabditis elegans AGXT-1 is a mitochondrial and temperature-adapted ortholog of peroxisomal human AGT1: New insights into between-species divergence in glyoxylate metabolism Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics (2016) |
| Proteome-wide identification of lysine succinylation in thermophilic and mesophilic bacteria Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics (2016) |
| Effects of interface mutations on the dimerization of alanine glyoxylate aminotransferase and implications in the mistargeting of the pathogenic variants F152I and I244T Biochimie 131 (2016) 137-148 |
| Characterization of the artemisinin binding site for translationally controlled tumor protein (TCTP) by biorthogonal click chemistry Bioconjugate Chemistry (2016) |
| Novel Hybrid Compound of a Plinabulin Prodrug with an IgG Binding Peptide for Generating a Tumor Selective Noncovalent-Type Antibody–Drug Conjugate Bioconjugate Chemistry 27 (7) (2016) 1606-1613 |
| Tyrosine coupling creates a hyperbranched multivalent protein polymer using horseradish peroxidase via bipolar conjugation points Bioconjugate chemistry 27 (5) (2016) 1348-1359 |
| Protein backbone ensemble generation explores the local structural space of unseen natural homologs Bioinformatics (2016) btw001 |
| ChemTreeMap: an interactive map of biochemical similarity in molecular datasets Bioinformatics (2016) btw523 |
| In-vitro analysis of selective nutraceuticals binding to human transcription factors through computer aided molecular docking predictions Bioinformation 12 (7) (2016) 354-358 |
| Self-Assembly of pH-Responsive Microspheres for Intestinal Delivery of Diverse Lipophilic Therapeutics Biomacromolecules 17 (8) (2016) 2540-2554 |
| Affinity-Controlled Protein Encapsulation into Sub-30 nm Telodendrimer Nanocarriers by Multivalent and Synergistic Interactions Biomaterials (2016) |
| Therapeutic potential of Taraxacum officinale against HCV NS5B polymerase: In-vitro and In silico study Biomedicine & Pharmacotherapy 83 (2016) 881-891 |
| Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines Bioorganic & Medicinal Chemistry (2016) |
| An LP1 analogue, selective MOR agonist with a peculiar pharmacological profile, used to scrutiny the ligand binding domain Bioorganic & Medicinal Chemistry 24 (21) (2016) 5280-5290 |
| Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition Bioorganic & Medicinal Chemistry 24 (19) (2016) 4660-4674 |
| Zinc-mediated binding of a low-molecular-weight stabilizer of the host anti-viral factor apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G Bioorganic & Medicinal Chemistry 24 (18) (2016) 4398-4405 |
| Thermodynamic properties of leukotriene A 4 hydrolase inhibitors Bioorganic & Medicinal Chemistry 24 (21) (2016) 5243-5248 |
| Ensemble-based docking: From hit discovery to metabolism and toxicity predictions Bioorganic & Medicinal Chemistry 24 (20) (2016) 4928-4935 |
| Computer design, synthesis, and bioactivity analyses of drugs like fingolimod used in the treatment of multiple sclerosis Bioorganic & Medicinal Chemistry (2016) |
| Synthesis and structure activity relationships of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors Bioorganic & Medicinal Chemistry (2016) |
| Novel drug design for Chagas disease via targeting Trypanosoma cruzi tubulin: homology modeling and binding pocket prediction on Trypanosoma cruzi tubulin polymerization inhibition by naphthoquinone derivatives Bioorganic & Medicinal Chemistry 24 (16) (2016) 3849-3855 |
| Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure–activity relationship and a pharmacophore model Bioorganic & Medicinal Chemistry 24 (18) (2016) 3978-3985 |
| Synthesis, molecular modeling and SAR study of novel pyrazolo [5, 1-f][1, 6] naphthyridines as CB 2 receptor antagonists/inverse agonists Bioorganic & Medicinal Chemistry 24 (21) (2016) 5291-5301 |
| Discovery of novel free fatty acid receptor 1 agonists bearing triazole core via click chemistry Bioorganic & Medicinal Chemistry 24 (21) (2016) 5449-5454 |
| Discovery of novel multi-target indole-based derivatives as potent and selective inhibitors of chikungunya virus replication Bioorganic & Medicinal Chemistry (2016) |
| Synthesis and evaluation of multi-target-directed ligands for the treatment of Alzheimer’s disease based on the fusion of donepezil and melatonin Bioorganic & Medicinal Chemistry 24 (18) (2016) 4324-4338 |
| Discovery and preclinical evaluation of 7-benzyl-N-(substituted)-pyrrolo [3, 2-d] pyrimidin-4-amines as single agents with microtubule targeting effects along with triple-acting angiokinase inhibition as antitumor agents Bioorganic & Medicinal Chemistry (2016) |
| Synthesis and biological evaluation of new [1, 2, 4] triazolo [4, 3-a] pyridine derivatives as potential c-Met inhibitors Bioorganic & Medicinal Chemistry (2016) |
| Synthetic sulfoglycolipids targeting the serine-threonine protein kinase Akt Bioorganic & Medicinal Chemistry (2016) |
| Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of N, N′-disubstituted thioureas derived from 3-chlorobenzoic acid Bioorganic & Medicinal Chemistry 24 (18) (2016) 4452-4463 |
| Dihydropyrimidones: As Novel Class of β-Glucuronidase Inhibitors Bioorganic & Medicinal Chemistry (2016) |
| Development of BCR-ABL degradation inducers via the conjugation of an imatinib derivative and a cIAP1 ligand Bioorganic & Medicinal Chemistry Letters 26 (20) (2016) 4865-4869 |
| Design, synthesis and biological activity of novel molecules designed to target PARP and DNA Bioorganic & Medicinal Chemistry Letters (2016) |
| Synthesis, biological evaluation and molecular modeling study of some new methoxylated 2-benzylthio-quinazoline-4 (3H)-ones as nonclassical antifolates Bioorganic & Medicinal Chemistry Letters 26 (19) (2016) 4815-4823 |
| Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies Bioorganic & Medicinal Chemistry Letters 26 (19) (2016) 4769-4774 |
| Bioactive diterpenoids from Trigonostemon chinensis: Structures, NO inhibitory activities, and interactions with iNOS Bioorganic & Medicinal Chemistry Letters 26 (19) (2016) 4785-4789 |
| Evaluation of bisbenzamidines as inhibitors for matriptase-2 Bioorganic & Medicinal Chemistry Letters (2016) |
| GPR40 agonists for the treatment of type 2 diabetes mellitus: The biological characteristics and the chemical space Bioorganic & Medicinal Chemistry Letters 26 (23) (2016) 5603-5612 |
| Novel bicyclo [3.1. 0] hexane analogs as antagonists of metabotropic glutamate 2/3 receptors for the treatment of depression Bioorganic & Medicinal Chemistry Letters 26 (23) (2016) 5663-5668 |
| Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E Bioorganic & Medicinal Chemistry Letters 26 (17) (2016) 4296-4300 |
| Discovery of novel 2′, 4′-dimethyl-[4, 5′-bithiazol]-2-yl amino derivatives as orally bioavailable TRPV4 antagonists for the treatment of pain: Part 2 Bioorganic & Medicinal Chemistry Letters 26 (20) (2016) 4936-4941 |
| Natural NO inhibitors from the leaves of Callicarpa kwangtungensis: structures, activities, and interactions with iNOS Bioorganic & Medicinal Chemistry Letters (2016) |
| Discovery of novel 2′, 4′-dimethyl-[4, 5′-bithiazol]-2-yl amino derivatives as orally bioavailable TRPV4 antagonists for the treatment of pain: Part 1 Bioorganic & Medicinal Chemistry Letters 26 (20) (2016) 4930-4935 |
| Evaluation of dipeptide nitriles as inhibitors of rhodesain, a major cysteine protease of Trypanosoma brucei Bioorganic & Medicinal Chemistry Letters (2016) |
| SAR studies directed toward the pyridine moiety of the sap-feeding insecticide sulfoxaflor (Isoclast™ active) Bioorganic & medicinal chemistry 24 (3) (2016) 378-382 |
| Discovery of novel pyrrole-based scaffold as potent and orally bioavailable free fatty acid receptor 1 agonists for the treatment of type 2 diabetes Bioorganic & medicinal chemistry 24 (9) (2016) 1981-1987 |
| Design and synthesis of a new generation of substituted purine hydroxamate analogs as histone deacetylase inhibitors Bioorganic & medicinal chemistry 24 (7) (2016) 1446-1454 |
| Design and synthesis of small molecule-sulfotyrosine mimetics that inhibit HIV-1 entry Bioorganic & medicinal chemistry 24 (8) (2016) 1718-1728 |
| Isatin analogs as novel inhibitors of Candida spp. β-carbonic anhydrase enzymes Bioorganic & medicinal chemistry 24 (8) (2016) 1648-1652 |
| Novel naphtho [2, 1-d] oxazole-4, 5-diones as NQO1 substrates with improved aqueous solubility: Design, synthesis, and in vivo antitumor evaluation Bioorganic & medicinal chemistry 24 (5) (2016) 1006-1013 |
| Synthesis and evaluation of analogs of the phenylpyridazinone NPD-001 as potent trypanosomal TbrPDEB1 phosphodiesterase inhibitors and in vitro trypanocidals Bioorganic & medicinal chemistry 24 (7) (2016) 1573-1581 |
| Design, synthesis and biological evaluation of novel donepezil–coumarin hybrids as multi-target agents for the treatment of Alzheimer’s disease Bioorganic & medicinal chemistry 24 (7) (2016) 1528-1539 |
| Inhibitory effect of flavonoids on human glutaminyl cyclase Bioorganic & medicinal chemistry 24 (10) (2016) 2280-2286 |
| Synthesis and biological evaluation of enantiomerically pure glyceric acid derivatives as LpxC inhibitors Bioorganic & medicinal chemistry 24 (5) (2016) 1032-1044 |
| Exploring the 2-and 5-positions of the pyrazolo [4, 3-d] pyrimidin-7-amino scaffold to target human A 1 and A 2A adenosine receptors Bioorganic & medicinal chemistry 24 (12) (2016) 2794-2808 |
| A novel library of saccharin and acesulfame derivatives as potent and selective inhibitors of carbonic anhydrase IX and XII isoforms Bioorganic & medicinal chemistry 24 (5) (2016) 1095-1105 |
| Design, synthesis and biological evaluation of 4-aminopyrimidine-5-cabaldehyde oximes as dual inhibitors of c-Met and VEGFR-2 Bioorganic & medicinal chemistry (2016) |
| Evaluation of N-substituent structural variations in opioid receptor profile of LP1 Bioorganic & medicinal chemistry 24 (12) (2016) 2832-2842 |
| Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding Bioorganic & medicinal chemistry 24 (10) (2016) 2159-2189 |
| Design, synthesis, assessment, and molecular docking of novel pyrrolopyrimidine (7-deazapurine) derivatives as non-nucleoside hepatitis C virus NS5B polymerase inhibitors Bioorganic & medicinal chemistry 24 (9) (2016) 2146-2157 |
| Ferulic acid–carbazole hybrid compounds: Combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents Bioorganic & medicinal chemistry 24 (4) (2016) 886-893 |
| Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibition activities and molecular docking study of pyrazoline derivatives Bioorganic & medicinal chemistry 24 (9) (2016) 2032-2042 |
| Synthesis, in vitro and computational studies of 1, 4-disubstituted 1, 2, 3-triazoles as potential α-glucosidase inhibitors Bioorganic & medicinal chemistry letters 26 (3) (2016) 1029-1038 |
| Fragment-based drug discovery of potent and selective MKK3/6 inhibitors Bioorganic & medicinal chemistry letters 26 (3) (2016) 1086-1089 |
| Computer-aided design, synthesis, and biological evaluation of new indole-2-carboxamide derivatives as PI3Kα/EGFR inhibitors Bioorganic & medicinal chemistry letters 26 (11) (2016) 2685-2690 |
| Identification of potent and selective MTH1 inhibitors Bioorganic & medicinal chemistry letters 26 (6) (2016) 1503-1507 |
| Role of the phenolic OH moiety of GluN2B-selective NMDA antagonists with 3-benzazepine scaffold Bioorganic & medicinal chemistry letters 26 (3) (2016) 889-893 |
| Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design—Part 1 Bioorganic & medicinal chemistry letters 26 (12) (2016) 2774-2778 |
| Adamantyl-tethered-biphenylic compounds induce apoptosis in cancer cells by targeting Bcl homologs Bioorganic & medicinal chemistry letters 26 (3) (2016) 1056-1060 |
| Discovery of potent inhibitors of the lysophospholipase autotaxin Bioorganic & medicinal chemistry letters 26 (22) (2016) 5403-5410 |
| Identification of quinones as novel PIM1 kinase inhibitors Bioorganic & medicinal chemistry letters 26 (13) (2016) 3187-3191 |
| Cyclooxygenase-2 and 15-lipoxygenase inhibition, synthesis, anti-inflammatory activity and ulcer liability of new celecoxib analogues: Determination of region-specific pyrazole ring formation by NOESY Bioorganic & medicinal chemistry letters 26 (12) (2016) 2893-2899 |
| Conformational analysis of 2-substituted piperazines Bioorganic & medicinal chemistry letters 26 (13) (2016) 3010-3013 |
| Synthesis, biological evaluation and molecular modeling study of some new thiazolodiazepine analogs as CNS active agents Bioorganic & medicinal chemistry letters 26 (2) (2016) 445-453 |
| Synthesis and optimization of N-heterocyclic pyridinones as catechol-O-methyltransferase (COMT) inhibitors Bioorganic & medicinal chemistry letters 26 (12) (2016) 2952-2956 |
| Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design—Part 2 Bioorganic & medicinal chemistry letters 26 (12) (2016) 2779-2783 |
| Novel morpholine scaffolds as selective dopamine (DA) D3 receptor antagonists Bioorganic & medicinal chemistry letters 26 (4) (2016) 1329-1332 |
| 7-Substituted umbelliferone derivatives as androgen receptor antagonists for the potential treatment of prostate and breast cancer Bioorganic & medicinal chemistry letters 26 (8) (2016) 2000-2004 |
| Molecular simulations of micellar aggregation of polysorbate 20 ester fractions and their interaction with N-phenyl-1-naphthylamine dye Biophysical chemistry 213 (2016) 17-24 |
| Identification and characterization of the zosA gene involved in copper uptake in Bacillus subtilis 168 Bioscience, biotechnology, and biochemistry 80 (3) (2016) 600-609 |
| Plant secondary metabolism linked glycosyltransferases: An update on expanding knowledge and scopes Biotechnology advances (2016) |
| Review of Levan polysaccharide: From a century of past experiences to future prospects Biotechnology advances (2016) |
| Structural Modeling of Tumor Necrosis Factor: A Protein of Immunological Importance Biotechnology and Applied Biochemistry (2016) |
| QSAR models for prediction of chromatographic behavior of homologous Fab variants Biotechnology and Bioengineering (2016) |
| Oxygenation cascade analysis in conversion of n‐octane catalyzed by cytochrome P450 CYP102A3 mutants at the P331 site Biotechnology and applied biochemistry (2016) |
| Directed evolution of xylose specific transporters to facilitate glucose‐xylose co‐utilization Biotechnology and bioengineering 113 (3) (2016) 484-491 |
| Sphingolipids contribute to acetic acid resistance in Zygosaccharomyces bailii Biotechnology and bioengineering 113 (4) (2016) 744-753 |
| Engineered bacterial polyester hydrolases efficiently degrade polyethylene terephthalate due to relieved product inhibition Biotechnology and bioengineering (2016) |
| Identification of an important motif that controls the activity and specificity of sugar transporters Biotechnology and bioengineering (2016) |
| Pranlukast, a novel binding ligand of human Raf1 kinase inhibitory protein Biotechnology letters (2016) 1-6 |
| Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ‐46281222 British journal of pharmacology (2016) |
| Short Peptides Regulate Gene Expression Bulletin of Experimental Biology and Medicine 162 (2) (2016) 288-292 |
| Adenine and benzimidazole-based mimics of REP-3123 as antibacterial agents against Clostridium difficile and Bacillus anthracis: Design, synthesis and biological evaluation Bulletin of Faculty of Pharmacy, Cairo University 54 (2) (2016) 197-207 |
| Design, Synthesis and Molecular Modeling of Novel Pyridopyrazinone Derivatives of Expected Antineoplastic Activity CU Theses (2016) |
| Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase Canadian Journal of Chemistry 94 (12) (2016) 1151-1162 |
| Fragment-screening of N-acetylmannosamine kinase reveals non-carbohydrate inhibitors Canadian Journal of Chemistry (ja) (2016) |
| Characterization of the first fully human anti-TEM1 scFv in models of solid tumor imaging and immunotoxin-based therapy Cancer Immunology, Immunotherapy (2016) 1-12 |
| A bispecific protein rG7S-MICA recruits natural killer cells and enhances NKG2D-mediated immunosurveillance against hepatocellular carcinoma Cancer letters 372 (2) (2016) 166-178 |
| Effective Targeting of the Survivin Dimerization Interface with Small-Molecule Inhibitors Cancer research 76 (2) (2016) 453-462 |
| Properties of modified carboxymethyl cellulose and its use as bioactive compound Carbohydrate Polymers 153 (2016) 641-651 |
| Origin of the twist of cellulosic materials Carbohydrate polymers 135 (2016) 285-299 |
| Carnosic acid promotes degradation of the androgen receptor and is regulated by the unfolded protein response pathway in vitro and in vivo Carcinogenesis (2016) bgw052 |
| Structure-Based Identification of a Potent Inhibitor Targeting Stp1-Mediated Virulence Regulation in Staphylococcus aureus Cell Chemical Biology 23 (8) (2016) 1002-1013 |
| Discovery at the interface: Toward novel anti-proliferative agents targeting human estrogen receptor/S100 interactions Cell Cycle 15 (20) (2016) 2806-2818 |
| From fighting depression to conquering tumors: a novel tricyclic thiazepine compound as a tubulin polymerization inhibitor Cell death & disease 7 (3) (2016) e2143 |
| Beyond spectral tuning: human cone visual pigments adopt different transient conformations for chromophore regeneration Cellular and Molecular Life Sciences 73 (6) (2016) 1253-1263 |
| A new nucleocytoplasmic RhoGAP protein contributes to control the pathogenicity of Entamoeba histolytica by regulating EhRacC and EhRacD activity Cellular microbiology (2016) |
| A promiscuous recognition mechanism between GPR17 and SDF-1: Molecular insights Cellular signalling 28 (6) (2016) 631-642 |
| Specificity of the connexin W3/4 locus for functional gap junction formation Channels 10 (6) (2016) 453-465 |
| HLA-A* 31: 01 とカルバマゼピン関連化合物の相互作用に関する in silico 解析 Chem-Bio Informatics Journal 16 (0) (2016) 5-8 |
| アロプリノール関連化合物と HLA-B* 58: 01 相互作用の in silico 解析 Chem-Bio Informatics Journal 16 (0) (2016) 1-4 |
| ネビラピン関連化合物, HLA-B* 14: 02 および T 細胞受容体相互作用の in silico 解析 Chem-Bio Informatics Journal 16 (0) (2016) 9-12 |
| In silico Analysis of Interactions between Nevirapine-related Compounds, HLA-B* 14: 02 and T-cell Receptor Chem-Bio Informatics Journal 16 (2016) 9-12 |
| In silico Analysis of Interactions between HLA-B* 58: 01 and Allopurinol-related Compounds Chem-Bio Informatics Journal 16 (2016) 1-4 |
| Covalent Tethering and Residues with Bulky Hydrophobic Side Chains Enable Self‐Assembly of Distinct Amyloid Structures ChemBioChem 17 (23) (2016) 2274-2285 |
| En Route to New Therapeutic Options for Iron Overload Diseases: Matriptase‐2 as a Target for Kunitz‐Type Inhibitors ChemBioChem (2016) |
| Mutagenesis of Key Residues in the Binding Center of l‐Aspartate‐β‐Semialdehyde Dehydrogenase from Escherichia coli Enhances Utilization of the Cofactor NAD (H) ChemBioChem 17 (1) (2016) 56-64 |
| Evaluation of Chemical Diversity of Biotinylated Chiral 1, 3‐Diamines as a Catalytic Moiety in Artificial Imine Reductase ChemCatChem 8 (9) (2016) 1665-1670 |
| Structure‐based approaches for the design of benzimidazole‐2‐carbamate derivatives as tubulin polymerization inhibitors Chemical Biology & Drug Design (2016) |
| Isonicotinohydrazones as inhibitors of alkaline phosphatase and ecto‐5′‐nucleotidase Chemical Biology & Drug Design (2016) |
| Predicting subtype selectivity of dopamine receptor ligands with three‐dimensional biologically relevant spectrum Chemical Biology & Drug Design 88 (6) (2016) 859-872 |
| Design, Synthesis and Pharmacophoric Model Building of New 3‐Alkoxymethyl/3‐Phenyl indole‐2‐carboxamides with Potential Antiproliferative Activity Chemical Biology & Drug Design (2016) |
| Targeting bacterial cell wall peptidoglycan synthesis by inhibition of glycosyltransferase activity Chemical Biology & Drug Design 87 (2) (2016) 190-199 |
| Robust molecular representations for modelling and design derived from atomic partial charges Chemical Communications 52 (4) (2016) 681-684 |
| Acid-mediated topological control in a functionalized foldamer Chemical Communications 52 (39) (2016) 6521-6524 |
| Carbamate Insecticides Target Human Melatonin Receptors Chemical Research in Toxicology (2016) |
| Water-soluble allyl sulfones for dual site-specific labelling of proteins and cyclic peptides Chemical Science 7 (5) (2016) 3234-3239 |
| Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors Chemical Science 7 (6) (2016) 3919-3927 |
| Chemical Hybridization of Vizantin and Lipid A to Generate a Novel LPS Antagonist Chemical and Pharmaceutical Bulletin 64 (3) (2016) 246-257 |
| Synthesis, Biological Evaluation and Molecular Docking Study of Hydrazone-Containing Pyridinium Salts as Cholinesterase Inhibitors Chemical and Pharmaceutical Bulletin 64 (9) (2016) 1281-1287 |
| Design, Synthesis and Biological Evaluation of Some 5-Arylthieno [2, 3-d] pyrimidines as Potential Anti-cancer Agents Chemical and Pharmaceutical Bulletin 64 (8) (2016) 1172-1180 |
| Novel Sulfonamide Derivatives Carrying a Biologically Active 3, 4-Dimethoxyphenyl Moiety as VEGFR-2 Inhibitors Chemical and Pharmaceutical Bulletin 64 (12) (2016) 1747-1754 |
| Synthesis of Novel Substituted Thiourea and Benzimidazole Derivatives Containing a Pyrazolone Ring as Anti‐Inflammatory Agents Chemical biology & drug design (2016) |
| Design and synthesis of N‐benzoyl amino acid derivatives as DNA methylation inhibitors Chemical biology & drug design (2016) |
| Analysis of Enoyl‐Acyl Carrier Protein Reductase Structure and Interactions Yields an Efficient Virtual Screening Approach and Suggests a Potential Allosteric Site Chemical biology & drug design 87 (1) (2016) 131-142 |
| Molecular Modeling on Berberine Derivatives toward BuChE: An Integrated Study with Quantitative Structure–Activity Relationships Models, Molecular Docking, and Molecular Dynamics Simulations Chemical biology & drug design (2016) |
| New insights into the structure of the trace amine‐associated receptor 2: Homology modelling studies exploring the binding mode of 3‐iodothyronamine Chemical biology & drug design (2016) |
| Insights into Medium‐chain Acyl‐CoA Dehydrogenase Structure by Molecular Dynamics Simulations Chemical biology & drug design (2016) |
| Structure‐based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1 Chemical biology & drug design 88 (6) (2016) 915-925 |
| Structure-Function Studies of Naphthalene, Phenanthrene, Biphenyl, and their Alkynyl Derivatives in Interaction with and Oxidation by Cytochromes P450 2A13 and 2A6 Chemical research in toxicology (2016) |
| Combining in vitro and in silico approaches to evaluate the multifunctional profile of rosmarinic acid from Blechnum brasiliense on targets related to neurodegeneration Chemico-biological interactions 254 (2016) 135-145 |
| Platelet-12 lipoxygenase targeting via a newly synthesized curcumin derivative radiolabeled with technetium-99m Chemistry Central Journal 10 (1) (2016) 73 |
| Novel chloroquinoline derivatives incorporating biologically active benzenesulfonamide moiety: synthesis, cytotoxic activity and molecular docking Chemistry Central Journal 10 (1) (2016) 1-13 |
| Design, synthesis and anticancer activity of some novel thioureido-benzenesulfonamides incorporated biologically active moieties Chemistry Central Journal 10 (1) (2016) 1 |
| 4-aroylpiperidines and 4-(α-hydroxyphenyl) piperidines as selective sigma-1 receptor ligands: synthesis, preliminary pharmacological evaluation and computational studies Chemistry Central Journal 10 (1) (2016) 53 |
| Reprint of:“Synthetic lipids and their role in defining macromolecular assemblies” Chemistry and physics of lipids 194 (2016) 149-157 |
| Highly Conformationally‐Restricted Cyclopropane Tethers with Three‐Dimensional Structural Diversity Drastically Enhance the Cell‐Permeability of Cyclic Peptides Chemistry-A European Journal (2016) |
| Synthesis and Olfactory Properties of a 6'‐Silasubstituted" Spiro [4.5]‐δ‐Damascone" Chemistry-A European Journal (2016) |
| Minor Groove 3‐Deaza‐Adenosine Analogues: Synthesis and Bypass in Translesion DNA Synthesis Chemistry-A European Journal (2016) |
| Chlorophyll Catabolites in Fall Leaves of the Wych Elm Tree Present a Novel Glycosylation Motif Chemistry-A European Journal (2016) |
| Antimicrobial and Antitumor Screening of Fluorescent 5, 7‐Dihydroxy‐4‐Propyl‐2H‐Chromen‐2‐One Derivatives with Docking Studies ChemistrySelect 1 (15) (2016) 5025-5033 |
| Limiting the Number of Potential Binding Modes by Introducing Symmetry into Ligands: Structure‐Based Design of Inhibitors for Trypsin‐Like Serine Proteases Chemistry–A European Journal 22 (2) (2016) 610-625 |
| Specific Electrostatic Molecular Recognition in Water Chemistry–A European Journal 22 (21) (2016) 7206-7214 |
| The Nature of Activated Non‐classical Hydrogen Bonds: A Case Study on Acetylcholinesterase–Ligand Complexes Chemistry–A European Journal (2016) |
| PRACTICAL ASPECTS OF BUILDING, VALIDATION, AND APPLICATION OF 3D-PHARMACOPHORE MODELS Chemometrics Applications and Research: QSAR in Medicinal Chemistry (2016) 159 |
| APPLICATIONS OF QUANTITATIVE STRUCTURE–RELATIVE SWEETNESS RELATIONSHIPS INFOOD CHEMISTRY Chemometrics Applications and Research: QSAR in Medicinal Chemistry (2016) 317 |
| SOFTWARE AND WEB RESOURCES FOR COMPUTER-AIDED MOLECULAR MODELING AND DRUG DISCOVERY Chemometrics Applications and Research: QSAR in Medicinal Chemistry (2016) 33 |
| Codonopiloneolignanin A, a polycyclic neolignan with a new carbon skeleton from the roots of Codonopsis pilosula Chinese Chemical Letters 27 (1) (2016) 55-58 |
| Target-based design, synthesis and biological activity of new pyrazole amide derivatives Chinese Chemical Letters 27 (2) (2016) 251-255 |
| Conventional and microwave irradiated synthesis, biological activity evaluation and molecular docking studies of highly substituted piperazine-azole hybrids Chinese Chemical Letters (2016) |
| Development of bis-thiobarbiturates as successful urease inhibitors and their molecular modeling studies Chinese Chemical Letters 27 (5) (2016) 693-697 |
| Design, synthesis and biological activity of novel substituted pyrazole amide derivatives targeting EcR/USP receptor Chinese Chemical Letters 27 (4) (2016) 566-570 |
| Two pairs of unusual scalemic enantiomers from Isatis indigotica leaves Chinese Chemical Letters (2016) |
| Utilization of bromine azide to access vicinal-azidobromides from arylidene malononitrile Chinese Chemical Letters (2016) |
| Morpholine hydrazone scaffold: Synthesis, anticancer activity and docking studies Chinese Chemical Letters (2016) |
| In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach Chinese Medicine 11 (1) (2016) 42 |
| p22phox C242T SNP Inhibits Inflammatory Oxidative Damage to Endothelial Cells and Vessels Circulation (2016) CIRCULATIONAHA. 116.021993 |
| ORP4L Facilitates Macrophage Survival via G-Protein-Coupled Signaling: ORP4L-/-Mice Display a Reduction of Atherosclerosis Circulation Research (2016) CIRCRESAHA. 116.309603 |
| HLA-B* 57: 01 Confers Susceptibility to Pazopanib-Associated Liver Injury in Patients with Cancer Clinical Cancer Research 22 (6) (2016) 1371-1377 |
| Recurrent mutations in the MTOR regulator RRAGC in follicular lymphoma Clinical Cancer Research (2016) clincanres. 0609.2016 |
| A novel homozygous mutation disrupting the initiation codon in the SLURP1 gene underlies mal de Meleda in a consanguineous family Clinical and Experimental Dermatology 41 (6) (2016) 675-679 |
| Novel peroxisome proliferator‐activated receptor gamma mutation in a family with familial partial lipodystrophy type 3 Clinical endocrinology 84 (1) (2016) 141-148 |
| Exome sequencing revealed a novel biallelic deletion in the DCAF17 gene underlying Woodhouse Sakati syndrome Clinical genetics (2016) |
| Global chemical reactivity parameters for several chiral beta-blockers from Density Functional Theory Viewpoint Clujul Medical (2016) |
| Small-molecule inhibitors of the tuberculosis target, phenylalanyl-t RNA synthetase from Penicillium griseofulvum CPCC-400528 Cogent Chemistry 2 (1) (2016) 1181536 |
| Plant plasma membrane aquaporins in natural vesicles as potential stabilizers and carriers of glucosinolates Colloids and Surfaces B: Biointerfaces 143 (2016) 318-326 |
| Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors Combinatorial chemistry & high throughput screening 19 (5) (2016) 400-411 |
| Virtual screening techniques to probe the antimalarial activity of some traditionally used phytochemicals Combinatorial chemistry & high throughput screening (2016) |
| Purification and properties of glycerol-3-phosphate dehydrogenase from the liver of the hibernating ground squirrel, Urocitellus richardsonii Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular Biology 202 (2016) 48-55 |
| In vitro and in silico evaluation of transactivation potencies of avian AHR1 and AHR2 by endogenous ligands: Implications for the physiological role of avian AHR2 Comparative Biochemistry and Physiology Part C: Toxicology & Pharmacology 187 (2016) 1-9 |
| QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELLING OF ANTIRADICAL PROPERTIES OF NATURAL POLYPHENOLS USING EVA VECTOR DESCRIPTOR APPROACH Comptes rendus de l’Académie bulgare des Sciences 69 (9) (2016) |
| Combined and Iterative Use of Computational Design and Directed Evolution for Protein–Ligand Binding Design Computational Design of Ligand Binding Proteins (2016) 139-153 |
| MOLECULAR SIMULATION METHODS TO COMPUTE INTRINSICAQUEOUS SOLUBILITY OF CRYSTALLINE DRUG‐LIKE MOLECULES Computational Pharmaceutical Solid State Chemistry (2016) 263 |
| A review of the applications of data mining and machine learning for the prediction of biomedical properties of nanoparticles Computer Methods and Programs in Biomedicine 132 (2016) 93-103 |
| Novel Homozygous Sequence Variants in the GDF5 Gene Underlie Acromesomelic Dysplasia type‐Grebe (AMDG) in Consanguineous Families Congenital Anomalies (2016) |
| Computational methods to design cyclic peptides Current Opinion in Chemical Biology 34 (2016) 95-102 |
| Artificial Neural Network Analysis of Pharmacokinetic and Toxicity Properties of Lead Molecules for Dengue Fever, Tuberculosis and Malaria Current computer-aided drug design 12 (1) (2016) 52-61 |
| Parkinson’s Disease: Recent Updates in the Identification of Human Dopa Decarboxylase Inhibitors Current drug metabolism 17 (5) (2016) 513-518 |
| Analysis of Riboflavin Compounds in the Rabbit Cornea In Vivo Current eye research (2016) 1-7 |
| Computer Aided Drug Design: Success and Limitations Current pharmaceutical design 22 (5) (2016) 572-581 |
| The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives Current topics in medicinal chemistry 16 (19) (2016) 2088-2106 |
| Advances in computational structure-based drug design and application in drug discovery Current topics in medicinal chemistry 16 (9) (2016) 901-916 |
| Data on docking and dynamics simulation of Entamoeba histolytica EhADH (an ALIX protein) and lysobisphosphatidic acid Data in brief 7 (2016) 457-459 |
| Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants Drug Design, Development and Therapy 10 (2016) 2137 |
| Development of novel HER2 inhibitors against gastric cancer derived from flavonoid source of Syzygium alternifolium through molecular dynamics and pharmacophore-based screening Drug Design, Development and Therapy 10 (2016) 3611 |
| Druggability analysis and classification of protein tyrosine phosphatase active sites Drug Design, Development and Therapy 10 (2016) 3197 |
| NAD (P) H: quinone oxidoreductase 1 inducer activity of some novel anilinoquinazoline derivatives Drug Design, Development and Therapy 10 (2016) 2515 |
| Molecular similarity considerations in the licensing of orphan drugs Drug Discovery Today (2016) |
| Learning from the past for TB drug discovery in the future Drug Discovery Today (2016) |
| Docking optimization, variance and promiscuity for large-scale drug-like chemical space using high performance computing architectures Drug Discovery Today 21 (10) (2016) 1672-1680 |
| Roles of Human CYP2A6 and Monkey CYP2A24 and 2A26 Cytochrome P450 Enzymes in the Oxidation of 2, 5, 2′, 5′-Tetrachlorobiphenyl Drug Metabolism and Disposition 44 (12) (2016) 1899-1909 |
| Quantitative prediction of histamine H1 receptor occupancy by the sedative and non-sedative antagonists in the human central nervous system based on systemic exposure and preclinical data Drug Metabolism and Pharmacokinetics (2016) |
| Prediction of CNS occupancy of dopamine D2 receptor based on systemic exposure and in vitro experiments Drug Metabolism and Pharmacokinetics (2016) |
| Docking simulations between drugs and HLA molecules associated with idiosyncratic drug toxicity Drug Metabolism and Pharmacokinetics (2016) |
| Quantitative prediction of histamine H1 receptor occupancy by the sedative and non-sedative antagonists in the human central nervous system based on systemic exposure and preclinical data Drug Metabolism and Pharmacokinetics (2016) |
| Immunoinformatics Approach in Designing Epitope-based Vaccine Against Meningitis-inducing Bacteria (Streptococcus pneumoniae, Neisseria meningitidis, and Haemophilus influenzae Type b) Drug Target Insights 10 (2016) 19 |
| Common and Distinct Interactions of Chemical Inhibitors with Cytochrome P450 CYP1A2, CYP2A6 and CYP2B6 Enzymes Drug metabolism letters 10 (1) (2016) 56-64 |
| Stereospecific capillary electrophoresis assays using pentapeptide substrates for the study of Aspergillus nidulans methionine sulfoxide reductase A and mutant enzymes Electrophoresis (2016) |
| Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation Elife 5 (2016) e12792 |
| Small-molecule inhibitors identify the RAD52-ssDNA interaction as critical for recovery from replication stress and for survival of BRCA2 deficient cells Elife 5 (2016) e14740 |
| Evidence for Osteocalcin Binding and Activation of GPRC6A in β-Cells Endocrinology 157 (5) (2016) 1866-1880 |
| Rigorous Selection of Random Forest Models for Identifying Compounds that Activate Toxicity-Related Pathways Environ. Sci 4 (9) (2016) |
| Effects of Crude Oil/Dispersant Mixture and Dispersant Components on PPARγ Activity in Vitro and in Vivo: Identification of Dioctyl Sodium Sulfosuccinate (DOSS; CAS# 577-11-7) as a Probable Obesogen Environmental health perspectives 124 (1) (2016) 112 |
| Mechanism Profiling of Hepatotoxicity Caused by Oxidative Stress Using Antioxidant Response Element Reporter Gene Assay Models and Big Data Environmental health perspectives 124 (5) (2016) 634-641 |
| A workflow to investigate exposure and pharmacokinetic influences on high-throughput in vitro chemical screening based on adverse outcome pathways Environmental health perspectives 124 (1) (2016) 53 |
| Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays Environmental science & technology 50 (11) (2016) 5961-5971 |
| Effect of sulfonated lignin on enzymatic activity of the ligninolytic enzymes Cα-dehydrogenase LigD and β-etherase LigF Enzyme and Microbial Technology 93 (2016) 59-69 |
| Enhancing activity and thermostability of lipase A from Serratia marcescens by site-directed mutagenesis Enzyme and Microbial Technology 93 (2016) 18-28 |
| Characterization and directed evolution of BliGO, a novel glycine oxidase from Bacillus licheniformis Enzyme and microbial technology 85 (2016) 12-18 |
| Characterization of a novel cold active and salt tolerant esterase from Zunongwangia profunda Enzyme and microbial technology 85 (2016) 1-11 |
| Design, synthesis, anticancer evaluation and molecular docking of new V600EBRAF inhibitors derived from pyridopyrazinone European Journal of Chemistry 7 (1) (2016) 19-29 |
| Bioactive Spirobisnaphthalenes and Lactones from a Cup Fungus Plectania sp. Collected in the Tibet Plateau Region European Journal of Organic Chemistry 2016 (25) (2016) 4338-4346 |
| Synthesis of a Ribose‐Incorporating Medium Ring Scaffold via a Challenging Ring‐Closing Metathesis Reaction European Journal of Organic Chemistry 2016 (26) (2016) 4496-4507 |
| Quercetin derivatives as novel antihypertensive agents: Synthesis and physiological characterization European Journal of Pharmaceutical Sciences 82 (2016) 161-170 |
| Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors European Journal of Pharmaceutical Sciences 88 (2016) 26-36 |
| Chemoproteomic, biochemical and pharmacological approaches in the discovery of inhibitors targeting human α/β-hydrolase domain containing 11 (ABHD11) European Journal of Pharmaceutical Sciences 93 (2016) 253-263 |
| 5-Benzylidene-hydantoin is a new scaffold for SIRT inhibition: From virtual screening to activity assays European Journal of Pharmaceutical Sciences 85 (2016) 59-67 |
| Towards better modelling of drug-loading in solid lipid nanoparticles: Molecular dynamics, docking experiments and Gaussian Processes machine learning European Journal of Pharmaceutics and Biopharmaceutics 108 (2016) 262-268 |
| Functional characterization of the hGRαT556I causing Chrousos syndrome European journal of clinical investigation 46 (1) (2016) 42-49 |
| Restoration of sirt1 function by pterostilbene attenuates hypoxia-reoxygenation injury in cardiomyocytes European journal of pharmacology 776 (2016) 26-33 |
| Influenza A (H1N1) pdm09 virus exhibiting enhanced cross-resistance to oseltamivir and peramivir due to a dual H275Y/G147R substitution Eurosurveillance 21 (24) (2016) |
| Primary Investigation for the Mechanism of Biatractylolide from Atractylodis Macrocephalae Rhizoma as an Acetylcholinesterase Inhibitor Evidence-Based Complementary and Alternative Medicine 2016 (2016) |
| Fold conservation and proteolysis in zebrafish IRBP structure: Clues to possible enzymatic function? Experimental eye research 147 (2016) 78-84 |
| New drug design with covalent modifiers Expert opinion on drug discovery 11 (1) (2016) 79-90 |
| An overview of molecular fingerprint similarity search in virtual screening Expert opinion on drug discovery 11 (2) (2016) 137-148 |
| Role of F225 in O-phosphoserine sulfhydrylase from Aeropyrum pernix K1 Extremophiles 20 (5) (2016) 733-745 |
| Structural characterization of the C‐terminal coiled coil domains of wild‐type and kidney disease associated mutants of Apolipoprotein L1 FEBS Journal (2016) |
| A disulfide bridge in the calcium binding site of a polyester hydrolase increases its thermal stability and activity against polyethylene terephthalate FEBS Open Bio 6 (5) (2016) 425-432 |
| Effect of Tris, MOPS, and phosphate buffers on the hydrolysis of polyethylene terephthalate films by polyester hydrolases FEBS Open Bio 6 (9) (2016) 919-927 |
| Dispensability of the [4Fe‐4S] cluster in novel homologues of adenine glycosylase MutY FEBS journal 283 (3) (2016) 521-540 |
| S‐Glutathionylation of Keap1: a new role for glutathione S‐transferase pi in neuronal protection FEBS letters 590 (10) (2016) 1455-1466 |
| Diterpenoids from Callicarpa kwangtungensis and their NO inhibitory effects Fitoterapia 113 (2016) 151-157 |
| Characterization of diterpenoids from Caesalpinia decapetala and their anti-TMV activities Fitoterapia 113 (2016) 144-150 |
| Mechanism and Nature of Inhibition of Trypsin by Ligupurpuroside A, a Ku-Ding Tea Extract, Studied by Spectroscopic and Docking Methods Food Biophysics (2016) 1-10 |
| Anthocyanin composition, antioxidant efficiency, and α-amylase inhibitor activity of different Hungarian sour cherry varieties (Prunus cerasus L.) Food chemistry 194 (2016) 222-229 |
| In Silico Study of Alkaloids as α-Glucosidase Inhibitors: Hope for the Discovery of Effective Lead Compounds Frontiers in Endocrinology 7 (2016) 153 |
| Rigorous selection of random forest models for identifying compounds that activate toxicity-related pathways Frontiers in Environmental Science 4 (2016) 9 |
| Tox21Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Chemicals and Drugs Frontiers in Environmental Science 3 (2016) 85 |
| In silico Analysis of HIV-1 Env-gp120 Reveals Structural Bases for Viral Adaptation in Growth-Restrictive Cells Frontiers in microbiology 7 (2016) |
| Bioassay-guided isolation of sesquiterpene coumarins from Ferula narthex Bioss: A new anticancer agent Frontiers in pharmacology 7 (2016) |
| Cloning, Functional Characterization, and Catalytic Mechanism of a Bergaptol O-Methyltransferase from Peucedanum praeruptorum Dunn Frontiers in plant science 7 (2016) |
| NQO1 rs1800566 polymorph is more prone to NOx induced lung injury: Endorsing deleterious functionality through informatics approach Gene 591 (1) (2016) 14-20 |
| Computational study of some amoebicidal phytochemicals against heat shock protein of Naegleria fowleri Gene Reports (2016) |
| Characterization of evolutionary trend in squamate estrogen receptor sensitivity General and comparative endocrinology (2016) |
| Steric Clash in the SET Domain of Histone Methyltransferase NSD1 as a Cause of Sotos Syndrome and Its Genetic Heterogeneity in a Brazilian Cohort Genes 7 (11) (2016) 96 |
| The structural investigation of glycosaminoglycan binding to CXCL12 displays distinct interaction sites Glycobiology (2016) cww059 |
| Computational analysis of interactions in structurally available protein–glycosaminoglycan complexes Glycobiology (2016) |
| High-resolution crystal structures of Colocasia esculenta tarin lectin Glycobiology (2016) cww083 |
| Computational drill down on FGF1-heparin interactions through methodological evaluation Glycoconjugate Journal (2016) 1-14 |
| SYNTHESIS, MOLECULAR DOCKING AND ANTI-HUMAN BREAST CANCER ACTIVITIES OF NOVEL THIAZOLYLACETONITRILES AND THIAZOLYLACRYLONITRILES AND THEIR DERIVATIVES CONTAINING BENZENESULFONYLPYRROLIDINE MOIETY HETEROCYCLES 92 (3) (2016) 431-469 |
| Curating and Preparing High-Throughput Screening Data for Quantitative Structure-Activity Relationship Modeling High-Throughput Screening Assays in Toxicology (2016) 161-172 |
| Sirtuin 6 (SIRT6) Activity Assays Histone Deacetylases: Methods and Protocols (2016) 259-269 |
| Molecular Chaperones in the Pathogenesis of Amyotrophic Lateral Sclerosis: The Role of HSPB1 Human Mutation 37 (11) (2016) 1202-1208 |
| Discovery and bio‐optimization of human antibody therapeutics using the XenoMouse® transgenic mouse platform Immunological reviews 270 (1) (2016) 51-64 |
| In Silico Models for Hepatotoxicity In Silico Methods for Predicting Drug Toxicity (2016) 201-236 |
| In Silico Study of In Vitro GPCR Assays by QSAR Modeling In Silico Methods for Predicting Drug Toxicity (2016) 361-381 |
| REDISCOVERY OF IGF-1R TARGETED INHIBITORS FROM AN APPROVED DRUGS DATABASE THROUGH RECEPTOR-BASED PHARMACOPHORE MODELLING AND DOCKING Indo American Journal of Pharmaceutical Research 6 (1) (2016) 4295-4301 |
| A New S-Hydroxynitrile Lyase from Baliospermum montanum—Its Structure, Molecular Dynamics Simulation, and Improvement by Protein Engineering Industrial Biotechnology 12 (2) (2016) 91-97 |
| Electrophysiological characterization of ivermectin triple actions on Musca chloride channels gated by l-glutamic acid and γ-aminobutyric acid Insect Biochemistry and Molecular Biology 77 (2016) 78-86 |
| Properties of Geobacillus stearothermophilus malate dehydrogenase used as a diagnostic reagent and its characterization by molecular modeling Int J Anal Bio-Sci Vol 4 (2) (2016) |
| Designing new antimalarial hits from African medicinal plants at the University of Buea (Cameroon); Part I: Isolation, in vitro activity, in silico “drug-likeness” and Pharmacokinetic profiles International Journal of Infectious Diseases (45) (2016) 131 |
| Distribution of emm types of beta hemolytic streptococci associated with necrotizing fascitis: Clinical profile and outcome International Journal of Infectious Diseases (45) (2016) 131-132 |
| Pharmacokinetic endeavors for antimalarial therapeutics International Journal of Infectious Diseases (45) (2016) 130-131 |
| Synthesis and Cytotoxicity against K562 Cells of 3-O-Angeloyl-20-O-acetyl Ingenol, a Derivative of Ingenol Mebutate International Journal of Molecular Sciences 17 (8) (2016) 1348 |
| Effects of Glycosylation on the Enzymatic Activity and Mechanisms of Proteases International Journal of Molecular Sciences 17 (12) (2016) 1969 |
| Cinnamide Derivatives as Mammalian Arginase Inhibitors: Synthesis, Biological Evaluation and Molecular Docking International Journal of Molecular Sciences 17 (10) (2016) 1656 |
| Systematic Understanding of Mechanisms of a Chinese Herbal Formula in Treatment of Metabolic Syndrome by an Integrated Pharmacology Approach International Journal of Molecular Sciences 17 (12) (2016) 2114 |
| Inhibitory Effect of 2, 3, 5, 6-Tetrafluoro-4-[4-(aryl)-1H-1, 2, 3-triazol-1-yl] benzenesulfonamide Derivatives on HIV Reverse Transcriptase Associated RNase H Activities International Journal of Molecular Sciences 17 (8) (2016) 1371 |
| Enhancing the specificity of polymerase chain reaction by graphene oxide through surface modification: zwitterionic polymer is superior to other polymers with different charges International Journal of Nanomedicine 11 (2016) 5989 |
| EFFECT OF GLY 16 ARG SINGLE NUCLEOTIDE POLYMORPHISM ON AGONIST BINDING TO BETA 2 ADRENERGIC RECEPTOR-A STRUCTURAL PHARMACOGENOMIC APPROACH International Journal of Pharmaceutical Sciences and Research 7 (10) (2016) 4064 |
| Discovery of Novel Dengue NS2B/NS3 Protease Inhibitors Using Pharmacophore Modeling and Molecular Docking Based Virtual Screening of the ZINC Database International Journal of Pharmacology 12 (6) (2016) 621-632 |
| IN SILICO PHARMACOKINETICS AND MOLECULAR DOCKING OF THREE LEADS ISOLATED FROM TARCONANTHUS CAMPHORATUS L International Journal of Pharmacy and Pharmaceutical Sciences 8 (5) (2016) 71-77 |
| INSILICO EVALUATION OF ANTISMOKING ACTIVITY OF ERYTHRININE: A COMPUTATIONAL COMPARISON AGAINST CYTISINE International Journal of Pharmacy and Pharmaceutical Sciences 8 (2) (2016) 302-306 |
| The relevance of Asteraceae family plants in most of the neuropsychiatric disorders treatment International Journal of Phytomedicine 8 (2) (2016) 176-182 |
| Lysozyme Mutants Accumulate in Cells while Associated at their N-terminal Alpha-domain with the Endoplasmic Reticulum Chaperone GRP78/BiP International journal of biological sciences 12 (2) (2016) 184 |
| Developing a Suitable Model for Water Uptake for Biodegradable Polymers Using Small Training Sets International journal of biomaterials 2016 (2016) |
| Structural Investigation for Optimization of Anthranilic Acid Derivatives as Partial FXR Agonists by in Silico Approaches International journal of molecular sciences 17 (4) (2016) 536 |
| 3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model International journal of molecular sciences 17 (5) (2016) 657 |
| Development of Therapeutic Chimeric Uricase by Exon Replacement/Restoration and Site-Directed Mutagenesis International journal of molecular sciences 17 (5) (2016) 764 |
| Identification of Toxic Pyrrolizidine Alkaloids and Their Common Hepatotoxicity Mechanism International journal of molecular sciences 17 (3) (2016) 318 |
| Molecular Recognition of the Catalytic Zinc (II) Ion in MMP-13: Structure-Based Evolution of an Allosteric Inhibitor to Dual Binding Mode Inhibitors with Improved Lipophilic Ligand Efficiencies International journal of molecular sciences 17 (3) (2016) 314 |
| In Silico Insight into Potential Anti-Alzheimer’s Disease Mechanisms of Icariin International journal of molecular sciences 17 (1) (2016) 113 |
| Inhibitory effect of adenosine monophosphate on bevacizumab (Avastin®) self-association: Identification of aggregation breakers through similarity searching and interaction studies Intravitreal formulations targeting the retinal vasculature in posterior segment eye diseases 115 |
| Structure-based in silico approach for selection of kinase inhibitors Investigative Ophthalmology & Visual Science 57 (12) (2016) 5019-5019 |
| CXCR4 and CXCR7 Mediate TFF3-Induced Cell Migration Independently From the ERK1/2 Signaling PathwayTFF3-Induced Cell Migration Investigative ophthalmology & visual science 57 (1) (2016) 56-65 |
| Synthesis and Biological Evaluation of New Tricyclic Dihydropyridine Based Derivatives on Potassium Channels Iranian Journal of Pharmaceutical Research (2016) |
| A Real World Perspective on Molecular Design J. Med. Chem. 59 (2016) 4087-4102 doi |
| Hubungan Kuantitatif Struktur-Aktifitas dan Doking Molekular Senyawa Meso-Tetraphenylporphyrin dan Meso-Tetraphenylchlorin sebagai Fotosensitizer untuk Terapi Fotodinamik JURNAL PHARMASCIENCE 3 (1) (2016) |
| Distribution, Sorption and Desorption of Tylosin, Chlortetracycline and their Metabolites in Pig Manure Journal of Agricultural Studies 4 (4) (2016) 65-100 |
| Bisphenol S Interacts with Catalase and Induces Oxidative Stress in Mouse Liver and Renal Cells Journal of Agricultural and Food Chemistry 64 (34) (2016) 6630-6640 |
| Blockade of the Interaction of Calcineurin with FOXO in Astrocytes Protects Against Amyloid-β-Induced Neuronal Death Journal of Alzheimer's Disease (Preprint) (2016) 1-8 |
| Predicting single-molecule conductance through machine learning Journal of Applied Physics (2016) |
| Chalcone Isomerase from Eubacterium ramulus Catalyzes the Ring Contraction of Flavanonols Journal of Bacteriology 198 (21) (2016) 2965-2974 |
| Role of the mobility of antigen binding site in high affinity antibody elucidated by surface plasmon resonance Journal of Biochemistry (2016) mvw050 |
| Structural basis of cucumisin protease activity regulation by its propeptide Journal of Biochemistry (2016) mvw053 |
| A Conserved Pocket in the Dengue Virus Polymerase Identified Through Fragment-Based Screening Journal of Biological Chemistry 291 (16) (2016) 8541-8548 |
| In silico prediction of human sulfotransferase 1E1 activity guided by pharmacophores from molecular dynamics simulations Journal of Biological Chemistry 291 (1) (2016) 58-71 |
| Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies Journal of Biological Chemistry 291 (21) (2016) 11198-11215 |
| Novel Interaction Mechanism of a Domain Antibody-based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency than Ranibizumab and Bevacizumab and Improved Capacity over Aflibercept Journal of Biological Chemistry 291 (11) (2016) 5500-5511 |
| Competitive inhibition of lysine acetyltransferase 2B by a small motif of the adenoviral oncoprotein E1A Journal of Biological Chemistry (2016) jbc. M115. 697300 |
| Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-coupled Receptor Journal of Biological Chemistry 291 (31) (2016) 16375-16389 |
| Engineering an IgG scaffold lacking effector function with optimized developability Journal of Biological Chemistry (2016) jbc. M116. 748525 |
| Fatostatin inhibits cancer cell proliferation by affecting mitotic microtubule spindle assembly and cell division Journal of Biological Chemistry 291 (33) (2016) 17001-17008 |
| A Single Amino Acid Difference between Mouse and Human 5-Lipoxygenase Activating Protein (FLAP) Explains the Speciation and Differential Pharmacology of Novel FLAP Inhibitors Journal of Biological Chemistry 291 (24) (2016) 12724-12731 |
| Structure and polymannuronate specificity of a eukaryotic member of the polysaccharide lyase family 14 Journal of Biological Chemistry (2016) jbc. M116. 749929 |
| Rearrangement of the extracellular domain/extracellular loop 1 interface is critical for thyrotropin receptor activation Journal of Biological Chemistry (2016) jbc. M115. 709659 |
| Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors Journal of Biomolecular Screening 1 (2016) 8 |
| Targeting different RNA motifs by beta carboline alkaloid, harmalol: a comparative photophysical, calorimetric, and molecular docking approach Journal of Biomolecular Structure and Dynamics (2016) 1-19 |
| In silico design of novel hERG-neutral sildenafil-like PDE5 inhibitors Journal of Biomolecular Structure and Dynamics (2016) 1-23 |
| Probing the binding mechanism of mercaptoguanine derivatives as inhibitors of HPPK by docking and molecular dynamics simulations Journal of Biomolecular Structure and Dynamics (2016) 1-15 |
| Towards the identification of the allosteric Phe-binding site in phenylalanine hydroxylase Journal of Biomolecular Structure and Dynamics 34 (3) (2016) 497-507 |
| Structural Analysis and Molecular Docking of Trypanocidal Aryloxy-quinones in Trypanothione and Glutathione Reductases: A Comparison with Biochemical Data Journal of Biomolecular Structure and Dynamics (just-accepted) (2016) 1-48 |
| Docking and DFT studies on ligand binding to Quercetin 2, 3-dioxygenase Journal of Biomolecular Structure and Dynamics (2016) 1-9 |
| Structural variability of C3larvin toxin. Intrinsic dynamics of the α/β fold of the C3-like group of mono-ADP-ribosyltransferase toxins Journal of Biomolecular Structure and Dynamics (2016) 1-24 |
| Analysis of cyclosporin A and a set of analogs as inhibitors of a T. cruzi cyclophilin by docking and molecular dynamics Journal of Biomolecular Structure and Dynamics 34 (2) (2016) 399-413 |
| Computational profiling of pore properties of outer membrane proteins Journal of Biomolecular Structure and Dynamics (2016) 1-10 |
| Design and evaluation of an apta-nano-sensor to detect Acetamiprid in vitro and in silico Journal of Biomolecular Structure and Dynamics (2016) 1-13 |
| Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita Journal of Biomolecular Structure and Dynamics (2016) 1-23 |
| Studying the interaction between three synthesized heterocyclic sulfonamide compounds with hemoglobin by spectroscopy and molecular modeling techniques Journal of Biomolecular Structure and Dynamics (2016) 1-18 |
| Molecular dynamics-based investigation of InhA substrate binding loop for diverse biological activity of direct InhA inhibitors Journal of Biomolecular Structure and Dynamics (2016) 1-19 |
| Toward the understanding of the molecular basis for the inhibition of COX-1 and COX-2 by phenolic compounds present in Uruguayan propolis and grape pomace Journal of Biomolecular Structure and Dynamics (2016) 1-15 |
| Evaluation of protein–ligand affinity prediction using steered molecular dynamics simulations Journal of Biomolecular Structure and Dynamics (2016) 1-11 |
| In silico Mechanistic Study of Abscisic Acid (ABA) Mediated Drought Tolerance in Crops Journal of Bioresource Management 3 (1) (2016) 7 |
| Synthesis, characterization and studies on antioxidant and molecular docking of metal complexes of 1-(benzo [d] thiazol-2-yl) thiourea Journal of Chemical Sciences 128 (1) (2016) 43-51 |
| Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD Journal of Chemical Theory and Computation 12 (8) (2016) 3449-3455 |
| Design, synthesis and biological evaluation of some novel Schiff base Journal of Chemical and Pharmaceutical Research 8 (5) (2016) 273-282 |
| Binary classification model to predict developmental toxicity of industrial chemicals in zebrafish Journal of Chemometrics 30 (6) (2016) 298-307 |
| Toward Structure-based Predictive Tools for the Selection of Chiral Stationary Phases for the Chromatographic Separation of Enantiomers Journal of Chromatography A (2016) |
| Comparison of liquid and supercritical fluid chromatography mobile phases for enantioselective separations on polysaccharide stationary phases Journal of Chromatography A 1467 (2016) 463-472 |
| A mixed-mode resin with tryptamine ligand for human serum albumin separation Journal of Chromatography A 1431 (2016) 145-153 |
| Recognition and binding of β-lactam antibiotics to bovine serum albumin by frontal affinity chromatography in combination with spectroscopy and molecular docking Journal of Chromatography B 1014 (2016) 90-101 |
| Purification, identification and structural modelling of DPP-IV inhibiting peptides from barbel protein hydrolysate Journal of Chromatography B 1008 (2016) 260-269 |
| Water molecules inside protein structure affect binding of monosaccharides with HIV‐1 antibody 2G12 Journal of Computational Chemistry 37 (26) (2016) 2341-2348 |
| Free‐energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling Journal of Computational Chemistry 37 (29) (2016) 2597-2605 |
| Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST Journal of Computational Chemistry 37 (21) (2016) 2029-2037 |
| Synthesis and molecular docking studies of some 4-phthalimidobenzenesulfonamide derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry (2016) 1-7 |
| Open saccharin-based secondary sulfonamides as potent and selective inhibitors of cancer-related carbonic anhydrase IX and XII isoforms Journal of Enzyme Inhibition and Medicinal Chemistry (2016) 1-9 |
| Study of reactivity of cyanoacetohydrazonoethyl-N-ethyl-N-methyl benzenesulfonamide: preparation of novel anticancer and antimicrobial active heterocyclic benzenesulfonamide derivatives and their molecular docking against dihydrofolate reductase Journal of Enzyme Inhibition and Medicinal Chemistry (2016) 1-13 |
| Development of the β-lactam type molecular scaffold for selective estrogen receptor α modulator action: synthesis and cytotoxic effects in MCF-7 breast cancer cells Journal of Enzyme Inhibition and Medicinal Chemistry 31 (sup3) (2016) 117-130 |
| Tertiary amine derivatives of chlorochalcone as acetylcholinesterase (AChE) and buthylcholinesterase (BuChE) inhibitors: the influence of chlorine, alkyl amine side chain and α, β-unsaturated ketone group Journal of Enzyme Inhibition and Medicinal Chemistry (2016) 1-7 |
| Synthesis and pharmacological evaluation of donepezil-based agents as new cholinesterase/monoamine oxidase inhibitors for the potential application against Alzheimer’s disease Journal of Enzyme Inhibition and Medicinal Chemistry (2016) 1-13 |
| Network pharmacology-based study on the mechanism of action for herbal medicines in Alzheimer treatment Journal of Ethnopharmacology (2016) |
| Inhibitory effects of lapachol on rat C6 glioma in vitro and in vivo by targeting DNA topoisomerase I and topoisomerase II Journal of Experimental & Clinical Cancer Research 35 (1) (2016) 178 |
| Strategic incorporation of fluorine in the drug discovery of new-generation antitubercular agents targeting bacterial cell division protein FtsZ Journal of Fluorine Chemistry (2016) |
| Sesquiterpenoids from an edible plant Petasites japonicus and their promoting effects on neurite outgrowth Journal of Functional Foods 22 (2016) 291-299 |
| CALIX [4] PYRROLE FOR THE REMOVAL OF ARSENIC (III) AND ARSENIC (V) FROM WATER Journal of Hazardous Materials (2016) |
| Design, Synthesis, and Molecular Docking Studies of Pyrazine Containing 1, 2, 3‐Triazole Derivatives Journal of Heterocyclic Chemistry (2016) |
| Design, Synthesis, and Biological Evaluation of Some Cyclohepta [b] Thiophene and Substituted Pentahydrocycloheptathieno [2, 3‐d] Pyrimidine Derivatives Journal of Heterocyclic Chemistry (2016) |
| Efficient One‐pot Synthesis, Antimicrobial and Docking Studies of Some Newer Tetrahydro‐4H‐benzo [1, 3‐e] oxazines and Related β‐Acylamino Ketone Derivatives Journal of Heterocyclic Chemistry (2016) |
| Synthesis, Docking, and Evaluation of Antimicrobial Activity of a New Series of Acyclo C‐Nucleosides of 1, 2, 4‐Triazolo [4, 3‐a] quinoxaline Derivatives Journal of Heterocyclic Chemistry 53 (1) (2016) 153-163 |
| Comparative analysis of l-sorbose dehydrogenase by docking strategy for 2-keto-l-gulonic acid production in Ketogulonicigenium vulgare and Bacillus endophyticus consortium Journal of Industrial Microbiology & Biotechnology 43 (11) (2016) 1507-1516 |
| Engineering an ATP-dependent d-Ala: d-Ala ligase for synthesizing amino acid amides from amino acids Journal of Industrial Microbiology & Biotechnology (2016) 1-9 |
| Binding Affinity and Interaction of LL-37 with HLA-C* 06: 02 in Psoriasis Journal of Investigative Dermatology (2016) |
| Specificity of transglutaminase-catalyzed peptide synthesis Journal of Molecular Catalysis B: Enzymatic 123 (2016) 53-61 |
| QSPR approaches to elucidate the stability constants between β-cyclodextrin and some organic compounds: Docking based 3D conformer Journal of Molecular Liquids 219 (2016) 1036-1043 |
| The interaction mechanism between anionic or cationic surfactant with HSA by using spectroscopy, calorimetry and molecular docking methods Journal of Molecular Liquids 224 (2016) 1008-1015 |
| Antibody humanization by molecular dynamics simulations—in‐silico guided selection of critical backmutations Journal of Molecular Recognition 29 (6) (2016) 266-275 |
| Hypocriols A–F, Heterodimeric Botryane Ethers from Hypocrea sp., an Insect-Associated Fungus Journal of Natural Products 79 (7) (2016) 1848-1856 |
| Chlorotheolides A and B, Spiroketals Generated via Diels–Alder Reactions in the Endophytic Fungus Pestalotiopsis theae Journal of Natural Products (2016) |
| Overexpression of the Global Regulator LaeA in Chaetomium globosum Leads to the Biosynthesis of Chaetoglobosin Z Journal of Natural Products 79 (10) (2016) 2487-2494 |
| Pterosin Sesquiterpenoids from Pteris cretica as Hypolipidemic Agents via Activating Liver X Receptors Journal of Natural Products (2016) |
| Nav1. 7-A1632G Mutation from a Family with Inherited Erythromelalgia: Enhanced Firing of Dorsal Root Ganglia Neurons Evoked by Thermal Stimuli Journal of Neuroscience 36 (28) (2016) 7511-7522 |
| Tumor-Specific Binding of Radiolabeled PEGylated GIRLRG Peptide: A Novel Agent for Targeting Cancers Journal of Nuclear Medicine 57 (12) (2016) 1991-1997 |
| Co-expression and in-silico interaction studies for inter-linking the activation of MAPK3 and LOX genes during pathogenesis of Alternaria brassicae in Brassica juncea Journal of Oilseed Brassica 1 (1) (2016) 13-20 |
| Novel Concepts for Drug Hypersensitivity Based on the Use of Long-Time Scale Molecular Dynamic Simulation Journal of Pharmaceutics 2016 (2016) |
| Alternative radioligands for investigating the molecular pharmacology of melatonin receptors Journal of Pharmacology and Experimental Therapeutics 356 (3) (2016) 681-692 |
| Anti-inflammatory, analgesic and COX-2 inhibitory activity of novel thiadiazoles in irradiated rats Journal of Photochemistry and Photobiology B: Biology (2016) |
| Identification and Characterization of Complex Glycosylated Peptides Presented by the MHC Class II Processing Pathway in Melanoma Journal of Proteome Research (2016) |
| Human sirtuins: structures and flexibility Journal of Structural Biology (2016) |
| Platform for determining the inhibition profile of neuraminidase inhibitors in an influenza virus N1 background Journal of Virological Methods 237 (2016) 192-199 |
| Mechanism of Cell Culture Adaptation of an Enteric Calicivirus, the Porcine Sapovirus Cowden Strain Journal of Virology 90 (3) (2016) 1345-1358 |
| Intracerebral inoculation of mouse-passaged Saffold virus type 3 affects cerebellar development in neonatal mice Journal of Virology 90 (21) (2016) 10007-10021 |
| Heterologous expression of peptidyl-Lys metallopeptidase of Armillaria mellea and mutagenic analysis of the recombinant peptidase Journal of biochemistry 159 (4) (2016) 461-470 |
| Arginine kinase shows nucleoside diphosphate kinase-like activity toward deoxythymidine diphosphate Journal of bioenergetics and biomembranes (2016) 1-8 |
| Kinetic and mutational studies of the adenosine diphosphate ribose hydrolase from Mycobacterium tuberculosis Journal of bioenergetics and biomembranes 48 (6) (2016) 557-567 |
| Inhibitory effects of cefotaxime on the activity of mushroom tyrosinase Journal of bioscience and bioengineering 121 (4) (2016) 385-389 |
| Prediction of blood: air and fat: air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis Journal of breath research 10 (1) (2016) 017103 |
| Modeling of platinum-aryl interaction with amyloid-β peptide Journal of chemical theory and computation 12 (3) (2016) 1385-1392 |
| Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape Journal of computational chemistry 37 (4) (2016) 437-447 |
| Synthesis, antitumor activity and molecular docking study of some novel 3-benzyl-4 (3H) quinazolinone analogues Journal of enzyme inhibition and medicinal chemistry 31 (1) (2016) 78-89 |
| Design, synthesis, antimicrobial evaluation and molecular docking studies of some new 2, 3-dihydrothiazoles and 4-thiazolidinones containing sulfisoxazole Journal of enzyme inhibition and medicinal chemistry 31 (2) (2016) 236-246 |
| Changing the selectivity profile–from substrate analog inhibitors of thrombin and factor Xa to potent matriptase inhibitors Journal of enzyme inhibition and medicinal chemistry (2016) 1-9 |
| Molecular dynamic simulations and structure-based pharmacophore development for farnesyltransferase inhibitors discovery Journal of enzyme inhibition and medicinal chemistry (2016) 1-15 |
| Design, synthesis and preliminary structure–activity relationship investigation of nitrogen-containing chalcone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors: a further study based on Flavokawain B Mannich base derivatives Journal of enzyme inhibition and medicinal chemistry 31 (4) (2016) 580-589 |
| Synthesis and biological evaluation of novel 2-phenylquinazoline-4-amine derivatives: identification of 6-phenyl-8H-benzo [g] quinazolino [4, 3-b] quinazolin-8-one as a highly potent inducer of NAD (P) H quinone oxidoreductase 1 Journal of enzyme inhibition and medicinal chemistry (2016) 1-6 |
| Synthesis, molecular modeling and NAD (P) H: quinone oxidoreductase 1 inducer activity of novel 2-phenylquinazolin-4-amine derivatives Journal of enzyme inhibition and medicinal chemistry (2016) 1-7 |
| 3-Methyl-2-phenyl-1-substituted-indole derivatives as indomethacin analogs: design, synthesis and biological evaluation as potential anti-inflammatory and analgesic agents Journal of enzyme inhibition and medicinal chemistry 31 (2) (2016) 318-324 |
| Synthesis, cyclooxygenase inhibition and anti-inflammatory evaluation of new 1, 3, 5-triaryl-4, 5-dihydro-1 H-pyrazole derivatives possessing methanesulphonyl pharmacophore Journal of enzyme inhibition and medicinal chemistry (2016) 1-11 |
| Molecular mechanism of catalase activity change under sodium dodecyl sulfate-induced oxidative stress in the mouse primary hepatocytes† Journal of hazardous materials 307 (2016) 173-183 |
| Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3 Journal of molecular modeling 22 (11) (2016) 281 |
| KRAKENX: software for the generation of alignment-independent 3D descriptors Journal of molecular modeling 22 (4) (2016) 1-8 |
| Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors Journal of molecular modeling 22 (1) (2016) 1-9 |
| Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework Journal of molecular modeling 22 (4) (2016) 1-13 |
| Tadehaginosides A–J, Phenylpropanoid Glucosides from Tadehagi triquetrum, Enhance Glucose Uptake via the Upregulation of PPARγ and GLUT-4 in C2C12 Myotubes Journal of natural products 79 (5) (2016) 1249-1258 |
| Antiretrovirals inhibit arginase in human microglia Journal of neurochemistry 136 (2) (2016) 363-372 |
| Novel Ricin Subunit Antigens With Enhanced Capacity to Elicit Toxin-Neutralizing Antibody Responses in Mice Journal of pharmaceutical sciences 105 (5) (2016) 1603-1613 |
| Insights From an Integrated Physiologically Based Pharmacokinetic Model for Brain Penetration Journal of pharmaceutical sciences 105 (2) (2016) 965-971 |
| Identification of novel S-nitrosation sites in soluble guanylyl cyclase, the nitric oxide receptor Journal of proteomics 138 (2016) 40-47 |
| In silico prediction and characterization of protein post-translational modifications Journal of proteomics 134 (2016) 65-75 |
| Predictions of ligand selectivity from absolute binding free energy calculations Journal of the American Chemical Society (2016) |
| Enzyme Inhibitory and Molecular Docking Studies on Some Organic Molecules of Natural Occurrence Journal of the Chemical Society of Pakistan 38 (1) (2016) |
| Synthesis of novel 3-substituted-5H-benzo [5, 6][1, 4] thiazino [3, 2-e][1, 2, 4] triazines and their 15-lipoxygenase inhibitory activity Journal of the Iranian Chemical Society 13 (8) (2016) 1539-1547 |
| Molecular modelling studies of 3, 5-dipyridyl-1, 2, 4-triazole derivatives as xanthine oxidoreductase inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular dynamic simulations Journal of the Taiwan Institute of Chemical Engineers 68 (2016) 64-73 |
| STUDI HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS SENYAWA TURUNAN MEISOINDIGO SEBAGAI INHIBITOR CDK4 Jurnal Kimia Riset 1 (2) (2016) 129-134 |
| Designing Disulfide Cyclic Peptide as Fusion Inhibitor That Targets DENV Envelope Protein Jurnal Teknologi 78 (4-3) (2016) |
| Molecular Modeling Kirk-Othmer Encyclopedia of Chemical Technology |
| Esterification of acetic and oleic acids within the Amberlyst 15 packed catalytic column Korean Journal of Chemical Engineering 33 (2) (2016) 582-586 |
| Interactions of free and encapsulated hydroxycinnamic acids from green coffee with egg ovalbumin, whey and soy protein hydrolysates LWT-Food Science and Technology 65 (2016) 823-831 |
| Rational Hit Generation Lead Generation: Methods and Strategies 67 (2016) |
| Structure-based Virtual Screening to Get New Scaffold Inhibitors of the Ser/Thr Protein Kinase PknB from Mycobacterium tuberculosis Letters in Drug Design & Discovery 13 (10) (2016) 1012-1018 |
| Study of Binding Epitopes by STD-NMR Spectroscopy and Molecular Docking of Urease Inhibitors from Lichens Letters in Drug Design & Discovery 13 (4) (2016) 282-294 |
| Assembly of Quinoline, Triazole and Oxime Ether in a Single Molecular Entity: A Greener and One-pot Synthesis of Novel Oximes as Potential Cytotoxic Agents Letters in Drug Design & Discovery 13 (3) (2016) 210-219 |
| Aegyoxepane: A New Oxepane Derivative from the Fungus Aspergillus aegyptiacus Letters in Organic Chemistry 13 (8) (2016) 560-565 |
| Hard and Flexible, Degradable Thermosets from Renewable Bioresources with the Assistance of Water and Ethanol Macromolecules (2016) |
| Kunitz-Type Peptide HCRG21 from the Sea Anemone Heteractis crispa Is a Full Antagonist of the TRPV1 Receptor Marine Drugs 14 (12) (2016) 229 |
| Synthesis and cholinesterase inhibitory activity of some phenylacetamide derivatives bearing 1H-pyrazole or 1H-1, 2, 4-triazole Marmara Pharmaceutical Journal 20 (1) (2016) |
| Design, Synthesis, Computer Modeling and Analgesic Activity of Some New Disubstituted Quinazolin-4 (3H)-ones Med chem (Los Angeles) 6 (2016) 299-305 |
| cyp51A-based mechanism of azole resistance in Aspergillus fumigatus: Illustration by a new 3D Structural Model of Aspergillus fumigatus CYP51A protein Medical mycology (2016) myv102 |
| Binding mode of conformations and structure-based pharmacophore development for farnesyltransferase inhibitors Medicinal Chemistry Research (2016) 1-18 |
| Synthesis and biological evaluation of phenylpropanoid derivatives Medicinal Chemistry Research 25 (6) (2016) 1074-1086 |
| 1H-benzimidazole derivatives as butyrylcholinesterase inhibitors: synthesis and molecular modeling studies Medicinal Chemistry Research 25 (9) (2016) 2005-2014 |
| Predicting potential antitumor targets of Aconitum alkaloids by molecular docking and protein–ligand interaction fingerprint Medicinal Chemistry Research 25 (6) (2016) 1115-1124 |
| QSAR, in silico docking and in vitro evaluation of chalcone derivatives as potential inhibitors for H1N1 virus neuraminidase Medicinal Chemistry Research 25 (10) (2016) 2133-2142 |
| Identification of structural requirements of estrogen receptor modulators using pharmacoinformatics techniques for application to estrogen therapy Medicinal Chemistry Research 25 (3) (2016) 407-421 |
| Syntheses, in vitro evaluation and molecular docking studies of 5-bromo-2-aryl benzimidazoles as α-glucosidase inhibitors Medicinal Chemistry Research 25 (9) (2016) 2058-2069 |
| In silico investigation of morpholines as novel class of trypanosomal triosephosphate isomerase inhibitors Medicinal Chemistry Research (2016) 1-10 |
| Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands Medicinal Chemistry Research 25 (9) (2016) 1877-1894 |
| Quantitative structure–activity relationships of dihydrofolatereductase inhibitors Medicinal Chemistry Research 25 (12) (2016) 2787-2797 |
| Computational methods for studying G protein-coupled receptors (GPCRs) Methods in cell biology 132 (2016) 359-399 |
| Novel Benzo [d] imidazole-based Heterocycles as Broad Spectrum Anti-viral Agents: Design, Synthesis and Exploration of Molecular Basis of Action Mini reviews in medicinal chemistry 16 (1) (2016) 67-83 |
| Predictions of Cleavability of Calpain Proteolysis by Quantitative Structure-Activity Relationship Analysis Using Newly Determined Cleavage Sites and Catalytic Efficiencies of an Oligopeptide Array Molecular & Cellular Proteomics (2016) mcp. M115. 053413 |
| Patch formation of a viral channel forming protein within a lipid membrane–Vpu of HIV-1 Molecular BioSystems 12 (4) (2016) 1118-1127 |
| In silico based investigation of dynamic variations in neprilysin (NEP and NEP2) proteins for extracting the point of specificity Molecular BioSystems 12 (3) (2016) 1024-1036 |
| Exploring the gating mechanisms of aquaporin-3: new clues for the design of inhibitors? Molecular BioSystems 12 (5) (2016) 1564-1573 |
| Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine‐like Cathinones at the Dopamine Transporter Molecular Informatics (2016) |
| Sparse Neural Network Models of Antimicrobial Peptide‐Activity Relationships Molecular Informatics 35 (11-12) (2016) 606-614 |
| Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction Molecular Informatics (2016) |
| Identification of CLK1 Inhibitors by a Fragment–linking Based Virtual Screening Molecular Informatics (2016) |
| Simulation and Comparative Analysis of Different Binding Modes of Non‐nucleoside Agonists at the A2A Adenosine Receptor Molecular Informatics 35 (8-9) (2016) 403-413 |
| Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening Molecular Informatics (2016) |
| Differences in Intestinal Hydrolytic Activities between Cynomolgus Monkeys and Humans: Evaluation of Substrate Specificities Using Recombinant Carboxylesterase 2 Isozymes Molecular Pharmaceutics 13 (9) (2016) 3176-3186 |
| Latonduine Analogs Restore F508del–Cystic Fibrosis Transmembrane Conductance Regulator Trafficking through the Modulation of Poly-ADP Ribose Polymerase 3 and Poly-ADP Ribose Polymerase 16 Activity Molecular Pharmacology 90 (2) (2016) 65-79 |
| Energetics and protomer communication in the dynamical structure of S100A13 in free and protein-bound states Molecular Simulation 42 (11) (2016) 874-881 |
| In Silico Aptamer Docking Studies: From a Retrospective Validation to a Prospective Case Study—TIM3 Aptamers Binding Molecular Therapy—Nucleic Acids 5 (10) (2016) e376 |
| Expanded genetic codes create new mutational routes to rifampicin resistance in Escherichia coli Molecular biology and evolution (2016) msw094 |
| The effect of F877L and T878A mutations on androgen receptor response to Enzalutamide Molecular cancer therapeutics (2016) molcanther. 0892.2015 |
| Pharmacological inhibition of the protein kinase MRK/ZAK radiosensitizes medulloblastoma Molecular cancer therapeutics (2016) molcanther. 0849.2015 |
| In silico evaluation, molecular docking and QSAR analysis of quinazoline-based EGFR-T790M inhibitors Molecular diversity (2016) 1-11 |
| Discovery of Influenza A virus neuraminidase inhibitors using support vector machine and Naïve Bayesian models Molecular diversity 20 (2) (2016) 439-451 |
| Zinc is involved in depression by modulating G protein-coupled receptor heterodimerization Molecular neurobiology 53 (3) (2016) 2003-2015 |
| Anti‐inflammatory effects and molecular mechanisms of 8‐prenyl quercetin Molecular nutrition & food research 60 (5) (2016) 1020-1032 |
| Gartanin, an isoprenylated xanthone from the mangosteen fruit (Garcinia mangostana), is an androgen receptor degradation enhancer Molecular nutrition & food research 60 (6) (2016) 1458-1469 |
| Integrating in Silico and in Vitro Approaches To Predict Drug Accessibility to the Central Nervous System Molecular pharmaceutics 13 (5) (2016) 1540-1550 |
| Binding Mode Selection Determines the Action of Ecstasy Homologs at Monoamine Transporters Molecular pharmacology 89 (1) (2016) 165-175 |
| Latonduine analogues restore F508del-CFTR trafficking through modulation of PARP-3 and PARP-16 activity Molecular pharmacology (2016) mol. 115.102418 |
| Synthesis and biological evaluation of some tacrine analogs: study of the effect of the chloro substituent on the acetylcholinesterase inhibitory activity Monatshefte für Chemie-Chemical Monthly 147 (3) (2016) 539-552 |
| Site-directed mutants of human RECQ1 reveal functional importance of the zinc binding domain Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis 790 (2016) 8-18 |
| Self-assembled cationic amphiphiles as antimicrobial peptides mimics: Role of hydrophobicity, linkage type, and assembly state Nanomedicine: Nanotechnology, Biology and Medicine (2016) |
| MPD3: a useful medicinal plants database for drug designing Natural Product Research (2016) 1-9 |
| Reaction of Oxidized CuZnSOD with Polyphenols Natural Science 8 (08) (2016) 359 |
| Stabilization of the thermolabile variant S113L of carnitine palmitoyltransferase II Neurology Genetics 2 (2) (2016) e53 |
| Pharmacological and molecular characterization of the positive allosteric modulators of metabotropic glutamate receptor 2 Neuropharmacology 111 (2016) 253-265 |
| Mutagenesis and computational docking studies support the existence of a histamine binding site at the extracellular β3+ β3− interface of homooligomeric β3 GABA A receptors Neuropharmacology 108 (2016) 252-263 |
| Experimental Data Guided Docking of Small Molecules into Homology Models of Neurotransmitter Transporters Neurotransmitter Transporters: Investigative Methods (2016) 83-89 |
| Probing the binding interaction between cadmium (II) chloride and lysozyme New Journal of Chemistry 40 (4) (2016) 3738-3746 |
| Exploiting the potential of aryl acetamide derived Zn (ii) complexes in medicinal chemistry: synthesis, structural analysis, assessment of biological profile and molecular docking studies New Journal of Chemistry 40 (8) (2016) 7084-7094 |
| Synthesis, base pairing and structure studies of geranylated RNA Nucleic Acids Research (2016) gkw544 |
| The use of an artificial nucleotide for polymerase-based recognition of carcinogenic O6-alkylguanine DNA adducts Nucleic Acids Research (2016) gkw589 |
| Pharmit: interactive exploration of chemical space Nucleic acids research (2016) gkw287 |
| The use of modified and non-natural nucleotides provide unique insights into pro-mutagenic replication catalyzed by polymerase eta Nucleic acids research 44 (3) (2016) 1022-1035 |
| Structure–activity relationships study of mTOR kinase inhibition using QSAR and structure-based drug design approaches OncoTargets and therapy 9 (2016) 7345 |
| Full-length p53 tetramer bound to DNA and its quaternary dynamics Oncogene (2016) |
| A new antiproliferative noscapine analogue: chemical synthesis and biological evaluation Oncotarget 5 (2016) |
| Chicoric acid binds to two sites and decreases the activity of the YopH bacterial virulence factor Oncotarget 7 (3) (2016) 2229 |
| Isoliquiritigenin suppresses human T Lymphocyte activation via covalently binding cysteine 46 of IκB kinase Oncotarget (2016) |
| Structural Features of Quercetin Derivatives by Using Pharmaco-phore Modeling Approach Open Pharmaceutical Sciences Journal 3 (1) (2016) |
| Effect of an N-substituent in sulfonamide-bridged nucleic acid (SuNA) on hybridization ability and duplex structure Organic & Biomolecular Chemistry (2016) |
| New one-pot synthesis of N-fused isoquinoline derivatives by palladium-catalyzed C–H arylation: potent inhibitors of nucleotide pyrophosphatase-1 and-3 Organic & Biomolecular Chemistry 14 (48) (2016) 11402-11414 |
| Binding position analysis of target proteins with the use of amidopyrene probes as LA-LDI enhancing tags Organic & Biomolecular Chemistry 14 (36) (2016) 8564-8569 |
| New one-pot synthesis of N-fused isoquinoline derivatives by palladium-catalyzed C–H arylation: potent inhibitors of nucleotide pyrophosphatase-1 and-3 Organic & Biomolecular Chemistry 14 (48) (2016) 11402-11414 |
| Quinolone-1-(2 H)-ones as hedgehog signalling pathway inhibitors Organic & biomolecular chemistry (2016) |
| Noncyanogenic Cyanoglucoside Cyclooxygenase Inhibitors from Simmondsia chinensis Organic letters 18 (8) (2016) 1728-1731 |
| TRNT1 deficiency: clinical, biochemical and molecular genetic features Orphanet Journal of Rare Diseases 11 (1) (2016) 90 |
| Developing a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model Construction PLoS Comput Biol 12 (2) (2016) e1004495 |
| Potent allosteric dengue virus NS5 polymerase inhibitors: mechanism of action and resistance profiling PLoS Pathog 12 (8) (2016) e1005737 |
| Conserved domain and structure analysis of a putative polyphosphate kinase from Buruli ulcer causing bacterium PeerJ Preprints 4 (2016) e2296v1 |
| Molecular docking of Sulfobacillus acidophilus barbiturase with s-triazine compounds PeerJ Preprints 4 (2016) e2070v1 |
| Molecular mechanisms of novel peptides from silkworm pupae that inhibit α-glucosidase Peptides 76 (2016) 45-50 |
| Studies toward understanding the SAR around the sulfoximine moiety of the sap‐feeding insecticide sulfoxaflor Pest Management Science (2016) |
| Emergence of succinate dehydrogenase inhibitor resistance of Pyrenophora teres in Europe Pest management science (2016) |
| Molecular modeling of sulfoxaflor and neonicotinoid binding in insect nicotinic acetylcholine receptors: impact of the Myzus β1 R81T mutation Pest management science (2016) |
| A pure chloride channel mutant of CLC-5 causes Dent’s disease via insufficient V-ATPase activation Pflügers Archiv-European Journal of Physiology (2016) 1-14 |
| In silico identification of promiscuous scaffolds as potential inhibitors of 1-deoxy-d-xylulose 5-phosphate reductoisomerase for treatment of Falciparum malaria Pharmaceutical Biology (2016) 1-14 |
| Drug Distribution. Part 1. Models to Predict Membrane Partitioning Pharmaceutical Research (2016) 1-9 |
| Niclosamide is a Negative Allosteric Modulator of Group I Metabotropic Glutamate Receptors: Implications for Neuropathic Pain Pharmaceutical research 33 (12) (2016) 3044-3056 |
| A strategy for co-former selection to design stable co-amorphous formations based on physicochemical properties of non-steroidal inflammatory drugs Pharmaceutical research 33 (4) (2016) 1018-1029 |
| Monoclonal antibodies follow distinct aggregation pathways during production-relevant acidic incubation and neutralization Pharmaceutical research 33 (3) (2016) 716-728 |
| Search for Potent and Selective Aurora A Inhibitors Based on General Ser/Thr Kinase Pharmacophore Model Pharmaceuticals 9 (2) (2016) 19 |
| Molecular mechanism investigation of the neutralization of cadmium toxicity by transferrin Physical Chemistry Chemical Physics 18 (5) (2016) 3536-3544 |
| Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power Physical Chemistry Chemical Physics 18 (18) (2016) 12964-12975 |
| Dipole moments of trans-and cis-(4-methylcyclohexyl) methanol (4-MCHM): obtaining the right conformer for the right reason Physical Chemistry Chemical Physics (2016) |
| Selecting optimum protein nano-carriers for natural polyphenols using chemoinformatics tools Phytomedicine 23 (14) (2016) 1764-1770 |
| An (E, E)‐α‐farnesene synthase gene of soybean has a role in defence against nematodes and is involved in synthesizing insect‐induced volatiles Plant Biotechnology Journal (2016) |
| Molecular modeling and docking studies of phytoalexin (s) with pathogenic protein (s) as molecular targets for designing the derivatives with anti-fungal action on'Alternaria'spp. of'Brassica' Plant Omics 9 (3) (2016) 172 |
| VvMJE1 of the grapevine (Vitis vinifera) VvMES methylesterase family encodes for methyl jasmonate esterase and has a role in stress response Plant Physiology and Biochemistry 102 (2016) 125-132 |
| A Bowman–Birk protease inhibitor purified, cloned, sequenced and characterized from the seeds of Maclura pomifera (Raf.) Schneid Planta (2016) 1-11 |
| Sesquiterpene lactones from Cynara cornigera: acetyl cholinesterase inhibition and in silico ligand docking Planta medica 82 (01/02) (2016) 138-146 |
| Activity Regulation by Heteromerization of Arabidopsis Allene Oxide Cyclase Family Members Plants 5 (1) (2016) 3 |
| Developing (Quantitative Structure Property Relationships) QSPR Techniques to Predict the Char Formation of Polybenzoxazines Polymers 8 (5) (2016) 166 |
| On the high-temperature unimolecular decomposition of ethyl levulinate Proceedings of the Combustion Institute (2016) |
| Functional receptor molecules CD300lf and CD300ld within the CD300 family enable murine noroviruses to infect cells Proceedings of the National Academy of Sciences 113 (41) (2016) E6248-E6255 |
| Directed evolution of a sphingomyelin flippase reveals mechanism of substrate backbone discrimination by a P4-ATPase Proceedings of the National Academy of Sciences (2016) 201525730 |
| Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells Proceedings of the National Academy of Sciences 113 (9) (2016) E1266-E1275 |
| Promiscuous antibodies characterised by their physico-chemical properties: From sequence to structure and back Progress in Biophysics and Molecular Biology (2016) |
| Ames Test Prediction on High Energy Molecules by On‐The‐Fly QSAR (OTF‐QSAR) Propellants, Explosives, Pyrotechnics (2016) |
| Covalent docking using autodock: Two‐point attractor and flexible side chain methods Protein Science 25 (1) (2016) 295-301 |
| Dynamic Behavior of the Post‐SET Loop Region of NSD1: Implications for Histone Binding and Drug Development Protein Science (2016) |
| Structure and functional characterization of a bile acid 7α dehydratase BaiE in secondary bile acid synthesis Proteins: Structure, Function, and Bioinformatics (2016) |
| Purine salvage in Methanocaldococcus jannaschii: Elucidating the role of a conserved cysteine in adenine deaminase Proteins: Structure, Function, and Bioinformatics 84 (6) (2016) 828-840 |
| 2′, 3′-O-Substituted ATP derivatives as potent antagonists of purinergic P2X3 receptors and potential analgesic agents Purinergic Signalling (2016) 1-14 |
| Synthesis of 2-arylated thiadiazolopyrimidones by Suzuki–Miyaura cross-coupling: a new class of nucleotide pyrophosphatase (NPPs) inhibitors RSC Advances 6 (109) (2016) 107556-107571 |
| Discovery of lipoic acid-4-phenyl-1 H-pyrazole hybrids as novel bifunctional ROCK inhibitors with antioxidant activity RSC Advances 6 (63) (2016) 58516-58520 |
| Molecular modeling of Plasmodium falciparum peptide deformylase and structure-based pharmacophore screening for inhibitors RSC Advances 6 (35) (2016) 29466-29485 |
| 2-Amino-4-aryl thiazole: a promising scaffold identified as a potent 5-LOX inhibitor RSC Advances 6 (23) (2016) 19271-19279 |
| New cadinane sesquiterpenoids from the basidiomycetous fungus Pholiota sp RSC Advances 6 (113) (2016) 112527-112533 |
| Nano-cuprous oxide catalyzed one-pot synthesis of a carbazole-based STAT3 inhibitor: a facile approach via intramolecular C–N bond formation reactions RSC Advances 6 (43) (2016) 36775-36785 |
| A Chemical Space Odyssey of Inhibitors of Histone Deacetylases and Bromodomains RSC Advances (2016) |
| Synthesis, biological evaluation and molecular modeling studies of phthalazin-1 (2 H)-one derivatives as novel cholinesterase inhibitors RSC Advances 6 (52) (2016) 46170-46185 |
| Exhaustive 3D-QSAR analyses as a computational tool to explore the potency and selectivity profiles of thieno [3, 2-d] pyrimidin-4 (3 H)-one derivatives as PDE7 inhibitors RSC Advances 6 (66) (2016) 61088-61108 |
| Cysteine redox state plays a key role in the inter-domain movements of HMGB1: a molecular dynamics simulation study RSC Advances 6 (103) (2016) 100804-100819 |
| Primaquine-based ionic liquids as a novel class of antimalarial hits RSC Advances (2016) |
| Novel thiosemicarbazide–oxadiazole hybrids as unprecedented inhibitors of yeast α-glucosidase and in silico binding analysis RSC Advances 6 (40) (2016) 33733-33742 |
| Synthesis and evaluation of neuroprotective 4-O-substituted chrysotoxine derivatives as potential multifunctional agents for the treatment of Alzheimer's disease RSC Advances 6 (27) (2016) 22827-22838 |
| 3-(5-(Benzylideneamino) thiazol-3-yl)-2 H-chromen-2-ones: a new class of alkaline phosphatase and ecto-5′-nucleotidase inhibitors RSC Advances 6 (25) (2016) 21026-21036 |
| Discovery of a novel oxime ether scaffold as potent and orally bioavailable free fatty acid receptor 1 agonists RSC Advances 6 (52) (2016) 46356-46365 |
| Synthesis, antimicrobial, anti-cancer and molecular docking of two novel hitherto unreported thiophenes RSC Advances 6 (68) (2016) 63724-63729 |
| Chemical fragment-based CDK4/6 inhibitors prediction and web server RSC Advances 6 (21) (2016) 16972-16981 |
| Bioinformatics and Its Therapeutic Applications Recent Advances in Drug Delivery Technology (2016) 125 |
| Polyphenols in Bryophytes: Structures, Biological Activities, and Bio‐and Total Syntheses Recent Advances in Polyphenol Research 5 (2016) 36 |
| Bioassay-guided Isolation of New Urease Inhibitory Constituents from Monotheca buxifolia (Falc.) Fruit and Their Molecular Docking Studies Records of Natural Products 10 (6) (2016) |
| Linking existing in vitro dermal absorption data to physicochemical properties: Contribution to the design of a weight-of-evidence approach for the safety evaluation of cosmetic ingredients with low dermal bioavailability Regulatory Toxicology and Pharmacology 76 (2016) 74-78 |
| Synthesis, molecular docking and biological evaluation of new thiazolopyrimidine carboxylates as potential antidiabetic and antibacterial agents Research on Chemical Intermediates 42 (2) (2016) 1139-1163 |
| SL1 revisited: functional analysis of the structure and conformation of HIV-1 genome RNA Retrovirology 13 (1) (2016) 79 |
| HIV-1 capsid is involved in post-nuclear entry steps Retrovirology 13 (1) (2016) 1 |
| Enhanced antibody-mediated neutralization of HIV-1 variants that are resistant to fusion inhibitors Retrovirology 13 (1) (2016) 70 |
| Estudo da Estabilidade Relativa dos Tautômeros da Fenilbutazona e Cálculo Dos Espectros UV-Vis e ECD Revista Virtual de Química 8 (2) (2016) 525-535 |
| Radiosynthesis and characterisation of a potent and selective GPR139 agonist radioligand Rsc Advances 6 (2) (2016) 947-952 |
| A quantitative structure–activity relationship to predict efficacy of granular activated carbon adsorption to control emerging contaminants SAR and QSAR in Environmental Research 27 (8) (2016) 653-676 |
| QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase (Pf DHODH) inhibitors SAR and QSAR in Environmental Research 27 (2) (2016) 101-124 |
| Acute to chronic estimation of Daphnia magna toxicity within the QSAAR framework SAR and QSAR in Environmental Research 27 (10) (2016) 833-850 |
| Identification of novel Pf DHODH inhibitors as antimalarial agents via pharmacophore-based virtual screening followed by molecular docking and in vivo antimalarial activity SAR and QSAR in Environmental Research 27 (6) (2016) 427-440 |
| Machine learning-, rule-and pharmacophore-based classification on the inhibition of P-glycoprotein and NorA SAR and QSAR in Environmental Research 27 (9) (2016) 747-780 |
| Predicting algal growth inhibition toxicity: three-step strategy using structural and physicochemical properties SAR and QSAR in Environmental Research (2016) 1-20 |
| Quantitative structure-property relationships for predicting sorption of pharmaceuticals to sewage sludge during waste water treatment processes Science of The Total Environment (2016) |
| Design of pathway-preferential estrogens that provide beneficial metabolic and vascular effects without stimulating reproductive tissues Science signaling 9 (429) (2016) ra53 |
| Highly sensitive spectrofluorimetric analysis and Molecular Docking using benzocoumarin hydrazide derivative doped in sol-gel matrix as optical sensor Sensors and Actuators B: Chemical 232 (2016) 642-652 |
| New Approach for Tetrachlorosilane Promoted One-Pot, Condensation Reaction for Tetrahydrobenzo [a] Xanthene-11-Ones with Docking Validation as Aurora Kinase Inhibitor Silicon (2016) 1-5 |
| Kinetics and molecular docking of vasicine from Adhatoda vasica: An acetylcholinesterase inhibitor for Alzheimer's disease South African Journal of Botany 104 (2016) 118-124 |
| Secondary Structure Segments are Much More Conserved than Primary Sequence Segments Southeast Europe Journal of Soft Computing 4 (2) (2016) |
| Binding of copper to lysozyme: Spectroscopic, isothermal titration calorimetry and molecular docking studies Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 164 (2016) 103-109 |
| Exploring the interaction between Salvia miltiorrhiza and human serum albumin: Insights from herb–drug interaction reports, computational analysis and experimental studies Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 161 (2016) 1-7 |
| Thermodynamic study of β-cyclodextrin-dye inclusion complexes using gradient flow injection technique and molecular modeling Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 165 (2016) 54-60 |
| In silico analysis of enantioselective binding of immunomodulatory imide drugs to cereblon SpringerPlus 5 (1) (2016) 1122 |
| Influence of IL-3 functional fragment on cord blood stem cell ex vivo expansion and differentiation Stem Cell Investigation 3 (3) (2016) |
| Design and synthesis of polyhydroxy steroids as selective inhibitors against AKR1B10 and molecular docking Steroids 110 (2016) 1-8 |
| Application of hydroxyproline derivatives in enantioselective α-amination reactions in organic and aqueous environments: a structure-activity relationship study Structural Chemistry (2016) 1-7 |
| Structure-Based Design of a Novel SMYD3 Inhibitor that Bridges the SAM-and MEKK2-Binding Pockets Structure 24 (5) (2016) 774-781 |
| Tetracyanoresorcin [4] arene selectively recognises trimethyllysine and inhibits its enzyme-catalysed demethylation Supramolecular Chemistry 28 (5-6) (2016) 575-581 |
| Diversity-Oriented Synthesis of Macrocycle Libraries for Drug Discovery and Chemical Biology Synthesis 48 (10) (2016) 1457-1473 |
| Synthesis and Antitumor Activity Evaluation of Some N-Heterocycles Derived From Pyrazolyl-Substituted 2 (3 H)-furanone Synthetic Communications (just-accepted) (2016) |
| First catalytic hetero-Diels–Alder reaction of imidazole-2-thiones and in silico biological evaluation of the cycloadducts Tetrahedron 72 (14) (2016) 1742-1748 |
| Asymmetric induction in cyclohexadienones carrying α-d-glucopyranosyl moiety Tetrahedron 72 (51) (2016) 8428-8435 |
| Synthesis of novel and conformationally constrained bridged amino acids as compact modules for drug discovery Tetrahedron Letters 57 (5) (2016) 599-602 |
| Phellibarin D with an unprecedented triterpenoid skeleton isolated from the mushroom Phellinus rhabarbarinus Tetrahedron Letters 57 (31) (2016) 3544-3546 |
| Fragment-Based Drug Design with CNS Therapeutic Targets The FASEB Journal 30 (1 Supplement) (2016) lb487-lb487 |
| Human DP and EP2 prostanoid receptors take on distinct forms depending on the diverse binding of different ligands The FEBS Journal 283 (21) (2016) 3931-3940 |
| Angucycline antibiotic waldiomycin recognizes common structural motif conserved in bacterial histidine kinases The Journal of Antibiotics (2016) |
| Weak Selectivity Predicted for Modeled Bundles of the Viral Channel Forming Protein E5 of Human Papillomavirus-16 The Journal of Physical Chemistry B (2016) |
| Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems The Journal of Physical Chemistry B (2016) |
| What Can and Cannot Be Learned from Molecular Dynamics Simulations of Bacterial Proton-Coupled Oligopeptide Transporter GkPOT? The Journal of Physical Chemistry B (2016) |
| Glyceollins and dehydroglyceollins isolated from soybean act as SERMs and ER subtype-selective phytoestrogens The Journal of steroid biochemistry and molecular biology 156 (2016) 53-63 |
| Drug-Discovery Pipeline for Novel Inhibitors of the Androgen Receptor The Nuclear Receptor Superfamily: Methods and Protocols (2016) 31-54 |
| The S1‐S2 linker discriminates the distinct pH sensitivity between ZmK2. 1 and KAT1 The Plant Journal (2016) |
| Spiro-oxindole derivative 5-chloro-4′, 5′-diphenyl-3′-(4-(2-(piperidin-1-yl) ethoxy) benzoyl) spiro [indoline-3, 2′-pyrrolidin]-2-one triggers apoptosis in breast cancer cells via restoration of p53 function The international journal of biochemistry & cell biology 70 (2016) 105-117 |
| Impact of germline and somatic missense variations on drug binding sites The pharmacogenomics journal (2016) |
| Structural Characterizations of the Fas Receptor and the Fas-Associated Protein with Death Domain Interactions The protein journal 35 (1) (2016) 51-60 |
| Post-translational Regulation of Hexokinase Function and Protein Stability in the Aestivating Frog Xenopus laevis The protein journal 35 (1) (2016) 61-71 |
| The application of molecular modelling in the safety assessment of chemicals: A case study on ligand-dependent PPARγ dysregulation Toxicology (2016) |
| Characterization and prediction of chemical functions and weight fractions in consumer products Toxicology Reports 3 (2016) 723-732 |
| Testicular and epididymal toxicity induced by benzo (a) pyrene, alcohol, and their combination in Wistar rats Toxicology Research 5 (2) (2016) 420-433 |
| Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data Toxicology Research 5 (3) (2016) 883-894 |
| TBECH, 1, 2-dibromo-4-(1, 2 dibromoethyl) cyclohexane, alters androgen receptor regulation in response to mutations associated with prostate cancer Toxicology and Applied Pharmacology 307 (2016) 91-101 |
| Modulation of P-glycoprotein activity by novel synthetic curcumin derivatives in sensitive and multidrug-resistant T-cell acute lymphoblastic leukemia cell lines Toxicology and applied pharmacology 305 (2016) 216-233 |
| Synthetic cannabinoids: In silico prediction of the cannabinoid receptor 1 affinity by a quantitative structure-activity relationship model Toxicology letters 245 (2016) 1-6 |
| Synthesis, characterization, antimicrobial activity and molecular docking studies of combined pyrazol-barbituric acid pharmacophores Tropical Journal of Pharmaceutical Research 15 (10) (2016) 2197-2207 |
| Structure-based design of broadly protective group a streptococcal M protein-based vaccines Vaccine (2016) |
| De novo Structural Modeling and Conserved Epitopes Prediction of Zika Virus Envelop Protein for Vaccine Development Viral Immunology 29 (7) (2016) 436-443 |
| Amino acid substitutions in the heptad repeat A and C regions of the F protein responsible for neurovirulence of measles virus Osaka-1 strain from a patient with subacute sclerosing panencephalitis Virology 487 (2016) 141-149 |
| Characterization of evolutionary changes in hemagglutinin of influenza H1N1 virus: a computational analysis VirusDisease 27 (1) (2016) 34-40 |
| Aurintricarboxylic acid structure modifications lead to reduction of inhibitory properties against virulence factor YopH and higher cytotoxicity World Journal of Microbiology and Biotechnology 32 (10) (2016) 163 |
| Oxidation of pyrene, 1-hydroxypyrene, 1-nitropyrene and 1-acetylpyrene by human cytochrome P450 2A13 Xenobiotica 46 (3) (2016) 211-224 |
| Effect of OATP-binding on the prediction of biliary excretion Xenobiotica (2016) 1-18 |
| Enantiospecific effects of chiral drugs on cytochrome P450 inhibition in vitro Xenobiotica 46 (4) (2016) 315-324 |
| The acetaminophen metabolite N-acetyl-p-benzoquinone imine (NAPQI) inhibits glutathione synthetase in vitro; a clue to the mechanism of 5-oxoprolinuric acidosis? Xenobiotica (2016) 1-12 |
| Digital dissection of arsenate reductase enzyme from an arsenic hyperccumulating fern Pteris vittata bioRxiv (2016) 056036 |
| Impairment of cocaine-mediated behaviours in mice by clinically relevant Ras-ERK inhibitors eLife 5 (2016) e17111 |
| New Antibacterial Fluoroquinolone Hydroxamic Acids as Urease Inhibitors: Design, Synthesis and Molecular Docking Studies infection 4 6 |
| ケモインフォマティクス手法を用いた精油構成化学成分における抗菌作用機序の予測 アロマテラピー学雑誌 16 (2) (2016) 25-36 |
| 1, 3-二取代-4-吡啶酮类衍生物的合成, 活性及定量构效关系研究 中国药学 (英文版) 25 (6) (2016) 395-407 |
| 北京大学国家化合物库: 化学信息学分析 中国药学 (英文版) 25 (9) (2016) 669-675 |
| Design and Microwave Assisted Synthesis of Chalcone of N-(4, 5-Dihydro-5-oxo-1H-Pyrazol-3-yl) Acetamide: Antimicrobial Properties evaluation and Docking study as Shikimate Kinase Inhibitors |
| Attenuating Listeria monocytogenes Virulence by Targeting the Regulatory Protein PrfA |
| CANDO-A Compiled Programming Language for Computer-Aided Nanomaterial Design and Optimization Based on Clasp Common Lisp |
| Tacrine, trolox and tryptoline as lead compounds for the design and synthesis of multi-target drugs for Alzheimer's disease therapy PhD Thesis, University of the Western Cape (2016) |
| Role of Molecular Docking in Computer-Aided Drug Design and Development Applied Case Studies and Solutions in Molecular Docking-Based Drug Design IGI Global (2016) 1-28 |
| Virtual screening of Indonesian flavonoid as neuraminidase inhibitor of influenza a subtype H5N1 IOP Conference Series: Materials Science and Engineering 107 IOP Publishing (2016) 012053 |
| Design and synthesis of heterocyclic compounds of biological interest (2016) |
| A Quantitative Structure-Activity Relationship Study, Compound Development, Pharmacophore Feature, and Molecular Docking of Pyrazolo-[3, 4-d]-Pyrimidine Derivatives as Mer Tyrosine Kinase Inhibitor |
| REVIEW: Neuroprotective role of Erythropoietin |
| In Silico Studies of Peptide-Peptide Interactions: Relevance to Amyloid Beta Peptide Aggregation in Alzheimer’s Disease PhD Thesis, University of Calgary (2016) |
| Evaluation of antileishmanial activity of valproic acid against Leishmania donovani: An integrated in silico and in vitro study (2016) |
| Fragmental Method KowWIN as the Powerful Tool for Prediction of Chromatographic Behavior of Novel Bioactive Urea Derivatives |
| Compounds and anti-tumor NQO1 substrates from Google Patents (2016) |
| CHO cell production and sequence improvement in the 13C6FR1 anti-Ebola antibody mAbs 8 Taylor & Francis (2016) 347-357 |
| Synthesis and molecular modeling of new quinoline derivatives as antitumor agents |
| TEKNOLOGI INFORMASI DALAM MENDUKUNG RISET DI BIDANG KIMIA |
| The Binding Interface between Human APOBEC3F and HIV-1 Vif Elucidated by Genetic and Computational Approaches (2016) |
| Computational Studies of Multi-Active Site Enzymes (2016) |
| Protein Ligand Interaction Fingerprints Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery IGI Global (2016) 128-147 |
| Thermal Kinetic Studies on Charge Transfer Complexes of dibenzothiophene azomethine with nitrobenzene as π–acceptors and its antibacterial effect |
| ПРИМЕНЕНИЕ ДЕСКРИПТОРНОГО ПОДХОДА И РАЗРАБОТКА БАЗ ДАННЫХ ДЛЯ КОМПЬЮТЕРНОГО МОЛЕКУЛЯРНОГО ДИЗАЙНА НОВЫХ ЛЕКАРСТВЕННЫХ ПРЕПАРАТОВ–СУЛЬФАНИЛАМИДОВ |
| In-Silico Testing Of Nutraceutical Against The Murd Enzymes From Mycobacterium Tuberculosis |
| The Many Facets of Screening Library Design Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath ACS Publications (2016) 345-364 |
| Analysis of Quantitative Structure-Activity Relationship, Pharmacophore, and Molecular Docking of Tetracyclic Indenoquinoline Derivatives as Anticancer Agents |
| ‘In-Format’screening of a novel bispecific antibody format reveals significant potency improvements relative to unformatted molecules mAbs Taylor & Francis (2016) 1-9 |
| Compounds for the treatment of hypertension and hypertensive end stage renal disease from US Patent 20,160,152,560 (2016) |
| Conventional Organic Solvents And Ionic Liquid Mediated Synthesis Of New Azomethine Compounds As Potent Cholinesterase Inhibitors PhD Thesis, Universiti Sains Malaysia (2016) |
| Characterization of the I4399M Variant of Apolipoprotein (a): Implications for Altered Prothrombotic Properties of Lipoprotein (a) (2016) |
| In Silico Pharmacokinetics and Molecular Docking of Three Leads Isolated From Tarconanthus Camphoratus L (2016) |
| The anti-inflammatory effects and molecular mechanisms of dietary flavonoids (2016) |
| Treatment of medium-chain acyl-CoA dehydrogenase deficiency from Google Patents (2016) |
| Innovative Drug Discovery |
| IDENTIFICATION OF NOVEL MUTATIONS IN THE CDKN1B GENE IN INVASIVE CARCINOMA OF BREAST |
| Design, Evaluation and Synthesis of Novel Compounds 3, 5-diphenil-1, 2, 4-oxadiazoles with Farnesoid X Receptor Proceedings of the World Congress on Engineering and Computer Science 2 (2016) |
| PHARMACOGENIC THERAPIES TARGETING THE METAL-ION TRANSCRIPTIONAL REGULATION MACHINERY IN BACTERIA from US Patent 20,160,004,812 (2016) |
| Sebaceous gland carcinoma and its correlation with different signaling pathways with emphasis on p53 |
| FREE ENERGY PERTUBATIONS IN FRAGMENT BASED DRUG DISCOVERY PhD Thesis, University of Paris Diderot (2016) |
| In silico modification of Zn2+ binding group of suberoylanilide hydroxamic acid (SAHA) by organoselenium compounds as Homo sapiens class II HDAC inhibitor of cervical cancer IOP Conference Series: Materials Science and Engineering 107 IOP Publishing (2016) 012054 |
| Novel concepts for drug hypersensitivity based on the use of long-time |
| KAJIAN MOLECULAR DOCKING INSEKTISIDA PIRETROID TERHADAP RESEPTOR HORMON REPRODUKSI (RESEPTOR ESTROGEN, ANDROGEN, DAN PROGESTERON) |
| Molecular mechanism for the regulation of microcystin toxicity to protein phosphatase 1 by glutathione conjugation pathway |
| Lessons Learned over Four Benchmark Exercises from the Community Structure–Activity Resource ACS Publications (2016) |
| Індено [1, 2, 3-de] фталазін-3 (2H)-он та його аналоги–синтез та протизапальні властивості (2016) |
| Design, Synthesis and Biological Evaluation of Potential Inhibitors of S100P, a Protein implicated in Pancreatic Cancer (2016) |
| HIV-1 coreceptor を分子基盤とする HIV/AIDS-defense vaccine 創製のための薬学生化学的基礎研究 |
| Hybrid modeling of estrogen receptor binding agents using advanced cheminformatics tools and massive public data PhD Thesis, Rutgers University-Camden Graduate School (2016) |
| Field-based Proteochemometric Models Derived from 3D Protein Structures: A Novel Approach to Visualize Affinity and Selectivity Features (2016) |
| NOVEL COMPOSITIONS USEFUL IN TREATING BRAIN-RELATED DISEASES OR DISORDERS AND METHODS USING SAME from US Patent 20,160,074,408 (2016) |
| Alpha-amylase Inhibitory Compounds from Musa cavendishii |
| Modeling the NGF-TrkA Interaction for Designing a Peptide to Mimic the Action of NGF |
| Quantiative structure-activity relationship analysis of 1-[(2-Hydroxyethoxy) methyl]-6-(phenylthio) thymine (HEPT) analogues with the use of random forest 2016 Second Asian Conference on Defence Technology (ACDT) IEEE (2016) 170-173 |
| Efficient One-pot Synthesis, Antimicrobial and Docking Studies of Some Newer Tetrahydro-4H-benzo [1, 3-e] oxazines and Related β-Acylamino ketone Derivatives (2016) |