2015
| Molecular mechanism of respiratory syncytial virus fusion inhibitors Nature chemical biology (2015) |
| Substrate specificity and transport mechanism of amino-acid transceptor Slimfast from Aedes aegypti Nature communications 6 (2015) |
| Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin Nature communications 6 (2015) |
| ASK1 restores the antiviral activity of APOBEC3G by disrupting HIV-1 Vif-mediated counteraction Nature communications 6 (2015) |
| Conformational states of the full-length glucagon receptor Nature communications 6 (2015) |
| De novo branching cascades for structural and functional diversity in small molecules Nature communications 6 (2015) |
| Rabphilin 3A retains NMDA receptors at synaptic sites through interaction with GluN2A/PSD-95 complex Nature communications 6 (2015) |
| Discovery of 4-Aryl-5, 6, 7, 8-tetrahydroisoquinolines as potent, selective, and orally active aldosterone synthase (CYP11B2) inhibitors: in vivo evaluation in rodents and Cynomolgus Monkeys Journal of Medicinal Chemistry 58 (20) (2015) 8054-8065 |
| Structural Requirements for CNS Active Opioid Glycopeptides Journal of Medicinal Chemistry 58 (15) (2015) 5728-5741 |
| Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents Journal of Medicinal Chemistry 58 (19) (2015) 7681-7694 |
| Synthetic studies on centromere-associated protein-E (CENP-E) Inhibitors: 2. Application of electrostatic potential map (EPM) and structure-based modeling to Imidazo [1, 2-a] pyridine derivatives as anti-tumor agents Journal of medicinal chemistry 58 (20) (2015) 8036-8053 |
| Structure–Activity Relationship Study of Ionotropic Glutamate Receptor Antagonist (2 S, 3 R)-3-(3-Carboxyphenyl) pyrrolidine-2-carboxylic Acid Journal of medicinal chemistry 58 (15) (2015) 6131-6150 |
| Development of Novel CXC Chemokine Receptor 7 (CXCR7) Ligands: Selectivity Switch from CXCR4 Antagonists with a Cyclic Pentapeptide Scaffold Journal of medicinal chemistry 58 (13) (2015) 5218-5225 |
| Design, synthesis, in vitro, and in vivo anticancer and antiangiogenic activity of novel 3-arylaminobenzofuran derivatives targeting the colchicine site on tubulin Journal of medicinal chemistry 58 (7) (2015) 3209-3222 |
| Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1 S, 2 S, 5 R, 6 S-2-Aminobicyclo [3.1. 0] hexane-2, 6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures Journal of medicinal chemistry 58 (4) (2015) 1776-1794 |
| A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1) Journal of medicinal chemistry 58 (5) (2015) 2149-2158 |
| Synthesis and biological investigation of oxazole hydroxamates as highly selective histone deacetylase 6 (HDAC6) inhibitors Journal of medicinal chemistry 59 (4) (2015) 1545-1555 |
| Discovery, Development, and SAR of Aminothiazoles as LIMK Inhibitors with Cellular Anti-Invasive Properties Journal of medicinal chemistry 58 (20) (2015) 8309-8313 |
| Hirsutinolide series inhibit Stat3 activity, alter GCN1, MAP1B, Hsp105, G6PD, vimentin, TrxR1, and importin α-2 expression, and induce antitumor effects against human glioma Journal of medicinal chemistry 58 (19) (2015) 7734-7748 |
| Discovery of a Novel Series of N-Phenylindoline-5-sulfonamide Derivatives as Potent, Selective, and Orally Bioavailable Acyl CoA: Monoacylglycerol Acyltransferase-2 Inhibitors Journal of medicinal chemistry 58 (9) (2015) 3892-3909 |
| Enantiomerically pure 2-methyltetrahydro-3-benzazepin-1-ols selectively blocking GluN2B subunit containing N-methyl-D-aspartate receptors Journal of medicinal chemistry 58 (15) (2015) 6293-6305 |
| Discovery of Small Molecule Inhibitors to Krüppel-like Factor 10 (KLF10): Implications for Modulation of T Regulatory Cell Differentiation Journal of medicinal chemistry 58 (3) (2015) 1466-1478 |
| Discovery and Characterization of (8 S, 9 R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1 H-1, 2, 4-triazol-5-yl)-2, 7, 8, 9-tetrahydro-3 H-pyrido [4, 3, 2-de] phthalazin-3-one (BMN 673, Talazoparib), a Novel, Highly Potent, and Orally Efficacious Poly (ADP-ribose) Polymerase-1/2 Inhibitor, as an Anticancer Agent Journal of medicinal chemistry 59 (1) (2015) 335-357 |
| Discovery of (R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1, 2-dihydroquinolin-5-yl) ethyl) amino) methyl)-5-methoxyphenyl) amino)-3-oxopropyl) piperidin-4-yl [1, 1′-Biphenyl]-2-ylcarbamate (TD-5959, GSK961081, Batefenterol): First-in-Class Dual Pharmacology Multivalent Muscarinic Antagonist and β2 Agonist (MABA) for the Treatment of Chronic Obstructive Pulmonary Disease (COPD) Journal of medicinal chemistry 58 (6) (2015) 2609-2622 |
| Novel 3-Substituted 7-Phenylpyrrolo [3, 2-f] quinolin-9 (6 H)-ones as Single Entities with Multitarget Antiproliferative Activity Journal of medicinal chemistry 58 (20) (2015) 7991-8010 |
| Novel 5-substituted pyrrolo [2, 3-d] pyrimidines as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase and as potential antitumor agents Journal of medicinal chemistry 58 (3) (2015) 1479-1493 |
| Tetrahydroindazoles as interleukin-2 inducible T-cell kinase inhibitors. Part II. Second-generation analogues with enhanced potency, selectivity, and pharmacodynamic modulation in vivo Journal of medicinal chemistry 58 (9) (2015) 3806-3816 |
| Discovery of (1 R, 2 S)-2-{[(2, 4-Dimethylpyrimidin-5-yl) oxy] methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl) cyclopropanecarboxamide (E2006): A Potent and Efficacious Oral Orexin Receptor Antagonist Journal of medicinal chemistry 58 (11) (2015) 4648-4664 |
| Discovery of 1, 1′-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors Journal of medicinal chemistry 58 (21) (2015) 8564-8572 |
| A journey around the medicinal chemistry of hepatitis C virus inhibitors targeting NS4B: from target to preclinical drug candidates Journal of medicinal chemistry 59 (1) (2015) 16-41 |
| Probing the S2′ Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates Journal of medicinal chemistry 58 (21) (2015) 8723-8733 |
| Understanding our love affair with p-chlorophenyl: present day implications from historical biases of reagent selection Journal of medicinal chemistry 58 (5) (2015) 2390-2405 |
| Structural investigation of B-Raf paradox breaker and inducer inhibitors Journal of medicinal chemistry 58 (4) (2015) 1818-1831 |
| Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors Journal of medicinal chemistry 58 (6) (2015) 2809-2820 |
| New multifunctional melatonin-derived benzylpyridinium bromides with potent cholinergic, antioxidant, and neuroprotective properties as innovative drugs for Alzheimer's disease European Journal of Medicinal Chemistry 103 (2015) 302-311 |
| Synthesis of dihydropyrimidine α, γ-diketobutanoic acid derivatives targeting HIV integrase European journal of medicinal chemistry 104 (2015) 127-138 |
| Converting maslinic acid into an effective inhibitor of acylcholinesterases European journal of medicinal chemistry 103 (2015) 438-445 |
| Synthesis and biological evaluation of new pyrazol-4-ylpyrimidine derivatives as potential ROS1 kinase inhibitors European journal of medicinal chemistry 90 (2015) 195-208 |
| Docking and binding free energy calculations of sirtuin inhibitors European journal of medicinal chemistry 93 (2015) 584-598 |
| Synthesis of novel inhibitors of α-glucosidase based on the benzothiazole skeleton containing benzohydrazide moiety and their molecular docking studies European journal of medicinal chemistry 92 (2015) 387-400 |
| Synthesis and biological evaluation of novel 5-(hydroxamic acid) methyl oxazolidinone derivatives European journal of medicinal chemistry 106 (2015) 120-131 |
| Synthesis and structure–activity relationship of aminoarylthiazole derivatives as correctors of the chloride transport defect in cystic fibrosis European journal of medicinal chemistry 99 (2015) 14-35 |
| Discovery of InhA inhibitors with anti-mycobacterial activity through a matched molecular pair approach European journal of medicinal chemistry 94 (2015) 378-385 |
| Identification of fused 16β, 17β-oxazinone-estradiol derivatives as a new family of non-estrogenic 17β-hydroxysteroid dehydrogenase type 1 inhibitors European journal of medicinal chemistry 93 (2015) 470-480 |
| Cu (I) catalyzed alkyne-azide 1, 3-dipolar cycloaddition (CuAAC): Synthesis of 17α-[1-(substituted phenyl)-1, 2, 3-triazol-4-yl]-19-nor-testosterone-17β-yl acetates targeting progestational and antipro-liferative activities European journal of medicinal chemistry 97 (2015) 75-82 |
| Design, synthesis and bioevaluation of novel 6-(4-Hydroxypiperidino) naphthalen-2-ol-based potential Selective Estrogen Receptor Modulators for breast cancer European journal of medicinal chemistry 92 (2015) 103-114 |
| Screening of synthetic and natural product databases: Identification of novel androgens and antiandrogens European journal of medicinal chemistry 90 (2015) 267-279 |
| Design, synthesis and 3D-QSAR studies of novel 1, 4-dihydropyridines as TGFβ/Smad inhibitors European journal of medicinal chemistry 95 (2015) 249-266 |
| Design, synthesis, biological evaluation and molecular docking studies of phenylpropanoid derivatives as potent anti-hepatitis B virus agents European journal of medicinal chemistry 95 (2015) 473-482 |
| A facile and novel synthesis of N 2-, C 6-substituted pyrazolo [3, 4-d] pyrimidine-4 carboxylate derivatives as adenosine receptor antagonists European journal of medicinal chemistry 92 (2015) 784-798 |
| Exploring the 7-oxo-thiazolo [5, 4-d] pyrimidine core for the design of new human adenosine A 3 receptor antagonists. Synthesis, molecular modeling studies and pharmacological evaluation European journal of medicinal chemistry 96 (2015) 105-121 |
| Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: Design, synthesis, biological evaluation and docking studies European journal of medicinal chemistry 93 (2015) 308-320 |
| Design, synthesis and biological evaluation of novel 5-oxo-2-thioxoimidazolidine derivatives as potent androgen receptor antagonists European journal of medicinal chemistry 99 (2015) 51-66 |
| Pyrazoloquinazolines: synthetic strategies and bioactivities European journal of medicinal chemistry 97 (2015) 444-461 |
| Identification of novel aminothiazole and aminothiadiazole conjugated cyanopyridines as selective CHK1 inhibitors European journal of medicinal chemistry 92 (2015) 459-470 |
| Advances in tetrahydropyrido [1, 2-a] isoindolone (valmerins) series: potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors European journal of medicinal chemistry 101 (2015) 274-287 |
| Purinergic P2X receptors: structural models and analysis of ligand-target interaction European journal of medicinal chemistry 89 (2015) 561-580 |
| Synthesis, biological investigation and molecular docking study of N-malonyl-1, 2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors European journal of medicinal chemistry 93 (2015) 481-491 |
| Design, synthesis and biological evaluation of novel condensed pyrrolo [1, 2-c] pyrimidines featuring morpholine moiety as PI3Kα inhibitors European journal of medicinal chemistry 99 (2015) 1-13 |
| Ferroquine and its derivatives: new generation of antimalarial agents European journal of medicinal chemistry 101 (2015) 534-551 |
| Functionalized tetrahydro-1H-pyrido [4, 3-b] indoles: A novel chemotype with Sirtuin 2 inhibitory activity European journal of medicinal chemistry 92 (2015) 145-155 |
| Synthesis and biological evaluation of new curcumin analogues as antioxidant and antitumor agents: Molecular modeling study European journal of medicinal chemistry 101 (2015) 584-594 |
| Multifunctional tacrine–trolox hybrids for the treatment of Alzheimer's disease with cholinergic, antioxidant, neuroprotective and hepatoprotective properties European journal of medicinal chemistry 93 (2015) 42-50 |
| New heterocyclic hybrids of pyrazole and its bioisosteres: Design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents European journal of medicinal chemistry 94 (2015) 30-44 |
| Multi-target tacrine-coumarin hybrids: Cholinesterase and monoamine oxidase B inhibition properties against Alzheimer's disease European journal of medicinal chemistry 95 (2015) 153-165 |
| Comparison of predicted extinction coefficients of monoclonal antibodies with experimental values as measured by the Edelhoch method International journal of biological macromolecules 77 (2015) 260-265 |
| Impact of Q139R substitution of MEB4-Cry2Aa toxin on its stability, accessibility and toxicity against Ephestia kuehniella International journal of biological macromolecules 81 (2015) 701-709 |
| Molecular mechanism on cadmium-induced activity changes of catalase and superoxide dismutase International journal of biological macromolecules 77 (2015) 59-67 |
| Inhibition of amyloid fibril formation and cytotoxicity by a chemical analog of Curcumin as a stable inhibitor International journal of biological macromolecules 78 (2015) 396-404 |
| The interaction of amino acids, peptides, and proteins with DNA International journal of biological macromolecules 78 (2015) 39-45 |
| BCL:: C onf: small molecule conformational sampling using a knowledge based rotamer library Journal of cheminformatics 7 (1) (2015) 1 |
| Predicting volume of distribution with decision tree-based regression methods using predicted tissue: plasma partition coefficients Journal of cheminformatics 7 (1) (2015) 1 |
| Creation of a free, Internet-accessible database: the Multiple Target Ligand Database Journal of cheminformatics 7 (1) (2015) 1 |
| When drug discovery meets web search: Learning to Rank for ligand-based virtual screening Journal of cheminformatics 7 (1) (2015) 1 |
| Nudix hydrolases degrade protein-conjugated ADP-ribose Scientific reports 5 (2015) |
| Structural and computational analysis of peptide recognition mechanism of class-C type penicillin binding protein, alkaline D-peptidase from Bacillus cereus DF4-B Scientific reports 5 (2015) |
| Inhibition of human GLUT1 and GLUT5 by plant carbohydrate products; insights into transport specificity Scientific reports 5 (2015) |
| In silico mechanistic analysis of IRF3 inactivation and high-risk HPV E6 species-dependent drug response Scientific reports 5 (2015) |
| Development of novel triazolo-thiadiazoles from heterogeneous “green” catalysis as protein tyrosine phosphatase 1B inhibitors Scientific reports 5 (2015) |
| Distinctive effect on nerve growth factor-induced PC12 cell neurite outgrowth by two unique neolignan enantiomers from Illicium merrillianum Scientific reports 5 (2015) |
| Mitochondrial ADP/ATP exchange inhibition: a novel off-target mechanism underlying ibipinabant-induced myotoxicity Scientific reports 5 (2015) |
| Peptides derived from CXCL8 based on in silico analysis inhibit CXCL8 interactions with its receptor CXCR1 Scientific reports 5 (2015) |
| New ambuic acid derivatives from the solid culture of Pestalotiopsis neglecta and their nitric oxide inhibitory activity Scientific reports 5 (2015) |
| Molecular evolution of the VP1, VP2, and VP3 genes in human rhinovirus species C Scientific reports 5 (2015) |
| Lys39-lysophosphatidate carbonyl oxygen interaction locks LPA1 N-terminal cap to the orthosteric Site and partners Arg124 during receptor activation Scientific reports 5 (2015) |
| Homo-[bgr]-amino acid containing MBP (85-99) analogs alleviate experimental autoimmune encephalomyelitis Scientific reports 5 (2015) |
| Computational solvent mapping in structure-based drug design Future medicinal chemistry 7 (3) (2015) 337-353 |
| In silico prediction of hERG inhibition Future medicinal chemistry 7 (5) (2015) 571-586 |
| Propargylamine as functional moiety in the design of multifunctional drugs for neurodegenerative disorders: MAO inhibition and beyond Future medicinal chemistry 7 (5) (2015) 609-629 |
| Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment Scholz, Christoph; Knorr, Sabine; Hamacher, Kay; Schmidt Journal of Chemical Information and Modeling 55 (2) (2015) 398-406 |
| AlphaSpace: fragment-centric topographical mapping to target protein–protein interaction interfaces Journal of chemical information and modeling 55 (8) (2015) 1585-1599 |
| Role of water in ligand binding to maltose-binding protein: insight from a new docking protocol based on the 3D-RISM-KH molecular theory of solvation Journal of chemical information and modeling 55 (2) (2015) 317-328 |
| Computational polypharmacology analysis of the heat shock protein 90 interactome Journal of chemical information and modeling 55 (3) (2015) 676-686 |
| Evaluating free energies of binding and conservation of crystallographic waters using SZMAP Journal of chemical information and modeling 55 (8) (2015) 1552-1565 |
| DOCKTITE A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment Journal of chemical information and modeling 55 (2) (2015) 398-406 |
| FOCUS Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists Journal of chemical information and modeling 55 (4) (2015) 896-908 |
| Peng: a neural gas-based approach for pharmacophore elucidation. method design, validation, and virtual screening for novel ligands of lta4h Journal of chemical information and modeling 55 (2) (2015) 284-293 |
| Evaluation of a Semi-Automated Workflow for Fragment Growing Journal of chemical information and modeling 55 (1) (2015) 180-193 |
| eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk Journal of chemical information and modeling 55 (2) (2015) 231-238 |
| Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization Journal of chemical information and modeling 55 (7) (2015) 1460-1468 |
| Coiled-coils in phage display screening: insight into exceptional selectivity provided by molecular dynamics Journal of chemical information and modeling 55 (3) (2015) 495-500 |
| Integration of ligand field molecular mechanics in tinker Journal of chemical information and modeling 55 (6) (2015) 1282-1290 |
| Pharmacophore modeling using site-identification by ligand competitive saturation (silcs) with multiple probe molecules Journal of chemical information and modeling 55 (2) (2015) 407-420 |
| VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs Journal of chemical information and modeling 55 (2) (2015) 207-213 |
| In Silico Exploration for New Antimalarials: Arylsulfonyloxy Acetimidamides as Prospective Agents Journal of chemical information and modeling 55 (8) (2015) 1708-1719 |
| Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints Journal of chemical information and modeling 55 (5) (2015) 972-982 |
| Evaluating the potential of halogen bonding in molecular design: automated scaffold decoration using the new scoring function XBScore Journal of chemical information and modeling 55 (3) (2015) 687-699 |
| First-principles molecular structure search with a genetic algorithm Journal of chemical information and modeling 55 (11) (2015) 2338-2348 |
| Recursive Random Forests Enable Better Predictive Performance and Model Interpretation than Variable Selection by LASSO Journal of chemical information and modeling 55 (4) (2015) 736-746 |
| Design, synthesis, biological evaluation and molecular docking studies of novel benzofuran–pyrazole derivatives as anticancer agents Bioorganic Chemistry 63 (2015) 1-12 |
| Synthesis, in vitro evaluation and molecular docking studies of biscoumarin thiourea as a new inhibitor of α-glucosidases Bioorganic chemistry 63 (2015) 36-44 |
| Synthesis, molecular docking, acetylcholinesterase and butyrylcholinesterase inhibitory potential of thiazole analogs as new inhibitors for Alzheimer disease Bioorganic chemistry 62 (2015) 106-116 |
| Synthesis of 4-thiazolidinone analogs as potent in vitro anti-urease agents Bioorganic chemistry 63 (2015) 123-131 |
| Evaluation of 2-indolcarbohydrazones as potent α-glucosidase inhibitors, in silico studies and DFT based stereochemical predictions Bioorganic chemistry 63 (2015) 24-35 |
| Synthesis, molecular docking and anti-inflammatory screening of novel quinoline incorporated pyrazole derivatives using the Pfitzinger reaction II Bioorganic chemistry 58 (2015) 104-116 |
| Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors Bioorganic chemistry 61 (2015) 51-57 |
| Synthesis, molecular docking and antitumor activity of novel pyrrolizines with potential as EGFR-TK inhibitors Bioorganic chemistry 59 (2015) 124-129 |
| Development of novel adenosine receptor ligands based on the 3-amidocoumarin scaffold Bioorganic chemistry 61 (2015) 1-6 |
| An integrated suite of modeling tools that empower scientists in structure-and property-based drug design Journal of computer-aided molecular design 29 (6) (2015) 511-523 |
| Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands Journal of computer-aided molecular design 29 (5) (2015) 421-439 |
| Introducing the ‘active search’method for iterative virtual screening Journal of computer-aided molecular design 29 (4) (2015) 305-314 |
| Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase Journal of computer-aided molecular design 29 (3) (2015) 199-215 |
| Prediction and interpretation of the lipophilicity of small peptides Journal of computer-aided molecular design 29 (4) (2015) 361-370 |
| Models of protein–ligand crystal structures: trust, but verify Journal of computer-aided molecular design 29 (9) (2015) 817-836 |
| Visualization of multi-property landscapes for compound selection and optimization Journal of computer-aided molecular design 29 (8) (2015) 695-705 |
| Sevoflurane-Sulfobutylether-β-Cyclodextrin Complex: Preparation, Characterization, Cellular Toxicity, Molecular Modeling and Blood-Brain Barrier Transport Studies Molecules 20 (6) (2015) 10264-10279 |
| Prediction of Placental Barrier Permeability: A Model Based on Partial Least Squares Variable Selection Procedure Molecules 20 (5) (2015) 8270-8286 |
| DockBench: an integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations Molecules 20 (6) (2015) 9977-9993 |
| A Combined Molecular Docking/Dynamics Approach to Probe the Binding Mode of Cancer Drugs with Cytochrome P450 3A4 Molecules 20 (8) (2015) 14915-14935 |
| Synthesis and Evaluation of Paeonol Derivatives as Potential Multifunctional Agents for the Treatment of Alzheimer’s Disease Molecules 20 (1) (2015) 1304-1318 |
| Synthesis and Pharmacophore Modelling of 2, 6, 9-Trisubstituted Purine Derivatives and Their Potential Role as Apoptosis-Inducing Agents in Cancer Cell Lines Molecules 20 (4) (2015) 6808-6826 |
| S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking Molecules 20 (5) (2015) 8997-9028 |
| Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno [2, 3-b] thiophenes and related congeners Molecules 20 (2) (2015) 1824-1841 |
| Synthesis and in silico evaluation of novel compounds for PET-based investigations of the norepinephrine transporter Molecules 20 (1) (2015) 1712-1730 |
| Structure based modeling of small molecules binding to the TLR7 by atomistic level simulations Molecules 20 (5) (2015) 8316-8340 |
| Design, Synthesis and Evaluation of Novel Phthalimide Derivatives as in Vitro Anti-Microbial, Anti-Oxidant and Anti-Inflammatory Agents Molecules 20 (9) (2015) 16620-16642 |
| Drug Discovery of Host CLK1 Inhibitors for Influenza Treatment Molecules 20 (11) (2015) 19735-19747 |
| New diethyl ammonium salt of thiobarbituric acid derivative: Synthesis, molecular structure investigations and docking studies Molecules 20 (11) (2015) 20642-20658 |
| Anti-inflammatory screening and molecular modeling of some novel coumarin derivatives Molecules 20 (4) (2015) 5374-5391 |
| Pharmacophore models and pharmacophore-based virtual screening: Concepts and applications exemplified on hydroxysteroid dehydrogenases Molecules 20 (12) (2015) 22799-22832 |
| In Silico Identification and in Vitro Activity of Novel Natural Inhibitors of Trypanosoma brucei Glyceraldehyde-3-phosphate-dehydrogenase Molecules 20 (9) (2015) 16154-16169 |
| Indolo [3, 2‐c] quinoline G‐Quadruplex Stabilizers: a Structural Analysis of Binding to the Human Telomeric G‐Quadruplex ChemMedChem 10 (5) (2015) 836-849 |
| Computer‐Guided Design, Synthesis, and Biological Evaluation of Quinoxalinebisarylureas as FLT3 Inhibitors ChemMedChem 10 (3) (2015) 511-522 |
| Scaffold identification of a new class of potent and selective BCRP inhibitors ChemMedChem 10 (4) (2015) 742-751 |
| Optimization of 1, 2, 5‐Thiadiazole Carbamates as Potent and Selective ABHD6 Inhibitors ChemMedChem 10 (2) (2015) 253-265 |
| Merging Allosteric and Active Site Binding Motifs: De novo Generation of Target Selectivity and Potency via Natural‐Product‐Derived Fragments ChemMedChem 10 (3) (2015) 451-454 |
| Active site mapping of human cathepsin F with dipeptide nitrile inhibitors ChemMedChem 10 (8) (2015) 1365-1377 |
| Defined nanoscale chemistry influences delivery of peptido-toxins for cancer therapy PloS one 10 (6) (2015) e0125908 |
| 3D structure prediction of human β1-adrenergic receptor via threading-based homology modeling for implications in structure-based drug designing PloS one 10 (4) (2015) e0122223 |
| Contribution of the CR Domain to P-Selectin Lectin Domain Allostery by Regulating the Orientation of the EGF Domain PloS one 10 (2) (2015) e0118083 |
| Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA PloS one 10 (12) (2015) e0144635 |
| Novel activities of select NSAID R-enantiomers against Rac1 and Cdc42 GTPases PloS one 10 (11) (2015) e0142182 |
| Structure-Activity Relationships for the Antifungal Activity of Selective Estrogen Receptor Antagonists Related to Tamoxifen PloS one 10 (5) (2015) e0125927 |
| Target modulation by a kinase inhibitor engineered to induce a tandem blockade of the epidermal growth factor receptor (EGFR) and c-Src: The concept of type III combi-targeting PloS one 10 (2) (2015) e0117215 |
| Discovery of novel New Delhi metallo-β-lactamases-1 inhibitors by multistep virtual screening PloS one 10 (3) (2015) e0118290 |
| A Nano-MgO and Ionic Liquid-Catalyzed ‘Green’Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51) PloS one 10 (10) (2015) e0139798 |
| Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor PloS one 10 (8) (2015) e0135998 |
| Molecular Cloning of a cDNA Encoding for Taenia solium TATA-Box Binding Protein 1 (TsTBP1) and Study of Its Interactions with the TATA-Box of Actin 5 and Typical 2-Cys Peroxiredoxin Genes PloS one 10 (11) (2015) e0141818 |
| The Viral G Protein-Coupled Receptor ORF74 Hijacks β-Arrestins for Endocytic Trafficking in Response to Human Chemokines PloS one 10 (4) (2015) e0124486 |
| Snooker structure-based pharmacophore model explains differences in agonist and blocker binding to bitter receptor hTAS2R39 PloS one 10 (3) (2015) e0118200 |
| Predicting Hemagglutinin MHC-II Ligand Analogues in Anti-TNFα Biologics: Implications for Immunogenicity of Pharmaceutical Proteins PloS one 10 (8) (2015) e0135451 |
| All-Purpose Containers? Lipid-Binding Protein–Drug Interactions PloS one 10 (7) (2015) e0132096 |
| Determining the functions of HIV-1 Tat and a second magnesium ion in the CDK9/cyclin T1 complex: A molecular dynamics simulation study PloS one 10 (4) (2015) e0124673 |
| Extract from Rumex acetosa L. for Prophylaxis of Periodontitis: Inhibition of Bacterial In Vitro Adhesion and of Gingipains of Porphyromonas gingivalis by Epicatechin-3-O-(4β→ 8)-Epicatechin-3-O-Gallate (Procyanidin-B2-Di-Gallate) PloS one 10 (3) (2015) e0120130 |
| Molecular dynamics simulation and experimental verification of the interaction between cyclin T1 and HIV-1 Tat proteins PloS one 10 (3) (2015) e0119451 |
| 2-Benzazolyl-4-Piperazin-1-Ylsulfonylbenzenecarbohydroxamic Acids as Novel Selective Histone Deacetylase-6 Inhibitors with Antiproliferative Activity PloS one 10 (12) (2015) e0134556 |
| A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A 2 PloS one 10 (7) (2015) e0131896 |
| Discovery of an inhibitor of Z-alpha1 antitrypsin polymerization PloS one 10 (5) (2015) e0126256 |
| Linear interaction energy based prediction of Cytochrome P450 1A2 binding affinities with reliability estimation PloS one 10 (11) (2015) e0142232 |
| Peroxidase Activity and Involvement in the Oxidative Stress Response of Roseobacter denitrificans Truncated Hemoglobin PloS one 10 (2) (2015) e0117768 |
| Screening of the pan-African Natural Product Library identifies ixoratannin A-2 and boldine as novel HIV-1 inhibitors PloS one 10 (4) (2015) e0121099 |
| Mapping soluble guanylyl cyclase and protein disulfide isomerase regions of interaction PloS one 10 (11) (2015) e0143523 |
| Designing and testing of novel taxanes to probe the highly complex mechanisms by which taxanes bind to microtubules and cause cytotoxicity to cancer cells PloS one 10 (6) (2015) e0129168 |
| Uncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor Selectivity PloS one 10 (7) (2015) e0132221 |
| The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1 H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo [4, 3-e][1, 2, 4] Triazolo [1, 5-c] Pyrimidine Derivatives PloS one 10 (12) (2015) e0143504 |
| Insights into the impact of N-and O-methylation on aqueous solubility and lipophilicity using matched molecular pair analysis MedChemComm 6 (10) (2015) 1787-1797 |
MedChemComm |
| Exploring the recognition pathway at the human A 2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations MedChemComm 6 (6) (2015) 1081-1085 |
| Evaluation of binding competition and group epitopes of acetylcholinesterase inhibitors by STD NMR, Tr-NOESY, DOSY and molecular docking: an old approach but new findings MedChemComm 6 (10) (2015) 1882-1890 |
| Discovery of C-shaped aurone human neutrophil elastase inhibitors MedChemComm 6 (8) (2015) 1508-1512 |
| New substituted 9-propyladenine derivatives as A 2A adenosine receptor antagonists MedChemComm 6 (5) (2015) 963-970 |
| New Coumarin Derivatives as Potent Selective COX‐2 Inhibitors: Synthesis, Anti‐Inflammatory, QSAR, and Molecular Modeling Studies Archiv der Pharmazie 348 (12) (2015) 875-888 |
| Diastereoselective Synthesis of Cyclic Five‐Membered trans, trans‐Configured Nitrodiols by Double Henry Reaction of 1, 4‐Dialdehydes Archiv der Pharmazie 348 (8) (2015) 589-594 |
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| Quantitative Structure–Cytotoxicity Relationship of 3-Styryl-2H-chromenes Anticancer Research 35 (10) (2015) 5299-5307 |
| Quantitative Structure–Cytotoxicity Relationship of Oleoylamides Anticancer Research 35 (10) (2015) 5341-5351 |
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| Homology modeling of parasite histone deacetylases to guide the structure-based design of selective inhibitors Journal of Molecular Graphics and Modelling 62 (2015) 342-361 |
| Human pd-1 binds differently to its human ligands: A comprehensive modeling study Journal of Molecular Graphics and Modelling 57 (2015) 131-142 |
| Development of quantitative structure activity relationships for the binding affinity of methoxypyridinium cations for human acetylcholinesterase Journal of Molecular Graphics and Modelling 62 (2015) 181-189 |
| Computational fishing of new DNA methyltransferase inhibitors from natural products Journal of Molecular Graphics and Modelling 60 (2015) 43-54 |
| Development of quantitative structure property relationships for predicting the melting point of energetic materials Journal of Molecular Graphics and Modelling 62 (2015) 190-201 |
| Effects of the preparation method on the formation of true nimodipine SBE-β-CD/HP-β-CD inclusion complexes and their dissolution rates enhancement AAPS PharmSciTech 16 (3) (2015) 704-715 |
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| Relationship between Enzyme/Substrate Properties and Enzyme Efficiency in Hydrolases ACS Catalysis 5 (10) (2015) 5877-5887 |
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| Azolylthioacetamide: a highly promising scaffold for the development of metallo-β-lactamase inhibitors ACS medicinal chemistry letters 6 (4) (2015) 455-460 |
| Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries ACS medicinal chemistry letters 6 (3) (2015) 349-354 |
| Virtual screening and biological validation of novel influenza virus PA endonuclease inhibitors ACS medicinal chemistry letters 6 (8) (2015) 866-871 |
| Acetylenes and fatty acids from Codonopsis pilosula Acta Pharmaceutica Sinica B 5 (3) (2015) 215-222 |
| NOVEL PYRROLOPYRIMIDINES AND TRIAZOLOPYRROLOPYRIMIDINES CARRYING A BIOLOGICALLY ACTIVE SULFONAMIDE MOIETIES AS ANTICANCER AGENTS Acta poloniae pharmaceutica 72 (1) (2015) 65 |
| Tryptophan C5‐, C6‐and C7‐Prenylating Enzymes Displaying a Preference for C‐6 of the Indole Ring in the Presence of Unnatural Dimethylallyl Diphosphate Analogues Advanced Synthesis & Catalysis 357 (5) (2015) 975-986 |
| Epigenetic aspects of peptidergic regulation of vascular endothelial cell proliferation in aging Advances in Gerontology 5 (4) (2015) 219-224 |
| Tetrapeptide KEDW Interacts with DNA and Regulates Gene Expression Am. J. Biomed. Sci 7 (3) (2015) 156-169 |
| Theoretical Dynamics and Energetics of HLA-A2/SLYNTVATL Interaction American Journal of Bioinformatics Research 5 (1) (2015) 1-8 |
| Tracing thyroid hormone-disrupting compounds: Anal. Bioanal. Chem. (2015) doi |
| Screening bioactive compounds from Ligusticum chuanxiong by high density immobilized human umbilical vein endothelial cells Analytical and bioanalytical chemistry 407 (19) (2015) 5783-5792 |
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| Structural resolution of 4-substituted proline diastereomers with ion mobility spectrometry via alkali metal ion cationization Analytical chemistry 87 (6) (2015) 3300-3307 |
| β‐Strand Mimetic Foldamers Rigidified through Dipolar Repulsion Angewandte Chemie 127 (9) (2015) 2687-2690 |
| Design und enantioselektive Synthese von Cashmeran‐Riechstoffen mithilfe der “Enol‐Katalyse” Angewandte Chemie 127 (6) (2015) 1983-1987 |
| Design and Enantioselective Synthesis of Cashmeran Odorants by Using “Enol Catalysis” Angewandte Chemie International Edition 54 (6) (2015) 1960-1964 |
| Novel 4-Aryl-2 (1H)-phthalazinone Derivatives as Cyclooxygenase-2 Inhibitors: Synthesis, Molecular Modeling Study and Evaluation as Promising Anti-inflammatory Agents Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry-Anti-Inflammatory and Anti-Allergy Agents) 14 (3) (2015) 148-163 |
| Inhibition of Trypanosoma brucei Cell Growth by Lipophilic Bisphosphonates: An In Vitro and In Vivo Investigation Antimicrobial Agents and Chemotherapy (2015) AAC. 01873-15 |
| In Vitro and In Vivo Investigation of the Inhibition of Trypanosoma brucei Cell Growth by Lipophilic Bisphosphonates Antimicrobial agents and chemotherapy 59 (12) (2015) 7530-7539 |
| Mycobacterium tuberculosis Gyrase Inhibitors as a New Class of Antitubercular Drugs Antimicrobial agents and chemotherapy 59 (4) (2015) 1868-1875 |
| Novel dengue virus NS2B/NS3 protease inhibitors Antimicrobial agents and chemotherapy 59 (2) (2015) 1100-1109 |
| Cross-protection of influenza A virus infection by a DNA aptamer targeting the PA endonuclease domain Antimicrobial agents and chemotherapy 59 (7) (2015) 4082-4093 |
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| In silico structure-based design and synthesis of novel anti-RSV compounds Antiviral research 122 (2015) 46-50 |
| A computational chemistry perspective on the current status and future direction of hepatitis B antiviral drug discovery Antiviral research 123 (2015) 204-215 |
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| In silico identification of 2-oxo-1, 3-thiazolidine derivatives as novel inhibitor candidate of class II histone deacetylase (HDAC) in cervical cancer treatment Arabian Journal of Chemistry (2015) |
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| Design and synthesis of novel indole-quinoxaline hybrids to target phosphodiesterase 4 (PDE4) Arabian Journal of Chemistry (2015) |
| Analysis of genetic polymorphism and biochemical characterization of a functionally decreased variant in prostacyclin synthase gene (CYP8A1) in humans Archives of biochemistry and biophysics 569 (2015) 10-18 |
| Endogenous fatty acids in olfactory hairs influence pheromone binding protein structure and function in Lymantria dispar Archives of biochemistry and biophysics 579 (2015) 73-84 |
| Machine learning in computational docking Artificial intelligence in medicine 63 (3) (2015) 135-152 |
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| Evolution of substrate recognition sites (SRSs) in cytochromes P450 from Apiaceae exemplified by the CYP71AJ subfamily BMC evolutionary biology 15 (1) (2015) 122 |
| The selectivity of CK2 inhibitor quinalizarin: a reevaluation BioMed research international 2015 (2015) |
| Design, validation and efficacy of bisubstrate inhibitors specifically affecting ecto-CK2 kinase activity Biochemical Journal 471 (3) (2015) 415-430 |
| Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf Biochemical Journal 467 (3) (2015) 425-438 |
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| Substrate-assisted catalysis in the reaction catalyzed by salicylic acid binding protein 2 (SABP2), a potential mechanism of substrate discrimination for some promiscuous enzymes Biochemistry 54 (34) (2015) 5366-5375 |
| Conformational difference in human IgG2 disulfide isoforms revealed by hydrogen/deuterium exchange mass spectrometry Biochemistry 54 (10) (2015) 1956-1962 |
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| You are lost without a map: navigating the sea of protein structures Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (4) (2015) 258-268 |
| α-synuclein dimer structures found from computational simulations Biochimie 116 (2015) 133-140 |
| Pharmacophore Modeling and Molecular Docking Studies of potential inhibitors to E6 PBM–PDZ from Human Papilloma Virus (HPV) Bioinformation 11 (8) (2015) 401 |
| Molecular docking based screening of neem-derived compounds with the NS1 protein of Influenza virus Bioinformation 11 (7) (2015) 359 |
| Design, Synthesis, and Antitumor Activity of Novel 5-Pyridyl-1, 3, 4-oxadiazole Derivatives against the Breast Cancer Cell Line MCF-7 Biological and Pharmaceutical Bulletin 38 (5) (2015) 763-773 |
| Synthesis and Antibacterial Activity of Novel Pleuromutilin Derivatives Biological and Pharmaceutical Bulletin 38 (7) (2015) 1041-1048 |
| Effect of water solvation on the lipophilicity of isomeric pyrimidine-carboxamides Bioorganic & medicinal chemistry 23 (13) (2015) 3408-3413 |
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| Decorated Macrocycles via Ring-Closing Double-Reductive Amination. Identification of an Apoptosis Inducer of Leukemic Cells That at Least Partially Antagonizes a 5-HT2 Receptor Organic letters 17 (7) (2015) 1672-1675 |
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| Protection against Helicobacter pylori infection in BALB/c mice by oral administration of multi-epitope vaccine of CTB-UreI-UreB Pathogens and disease 73 (5) (2015) ftv026 |
| Effect of spacer length and type on the biological activity of peptide‐polysaccharide matrices Peptide Science (2015) |
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| SYNTHESIS OF NOVEL (±)-CIS-EXO-NORBORNANE AMINO ACID CONTAINING CYCLIC HEXAPEPTIDE: ANALOGUE OF DOLASTATIN 16 amino acids 16 17 |
| The Computation of Cyclic Peptide with Prolin-Prolin Bond as Fusion Inhibitor of DENV Envelope Protein through Molecular Docking and Molecular Dynamics Simulation arXiv preprint arXiv:1511.01388 (2015) |
| Rational design of viscosity reducing mutants of a monoclonal antibody: Hydrophobic versus electrostatic inter-molecular interactions mAbs 7 (2015) 212-230 doi |
| 3-氨磺酰苯甲酸类 AKR1C3 抑制剂的 3D-QSAR 和分子对接研究 化学通报 78 (8) (2015) 709-709 |
| QSAR and In Silico study of Curculigoside A Derivative Isolated from Rhizome of Congkok (Curculigo orchioides) as Anti-cancer Candidate 旭硝子財団助成研究成果報告 Reports of research assisted by the Asahi Glass Foundation (2015) 8p |
| 植物体系中甲酯酶的底物专一性的理论研究 高等学校化学学报 36 (11) (2015) 2283-2291 |
| BINDING MODE STUDY OF CELLOPENTAOSE IN β-GLUCOSIDASE B VIA DOCKING SIMULATION |
| Identification of novel androgen receptor inhibitors for the treatment of castration resistant prostate cancer PhD Thesis, University of British Columbia (2015) |
| Comparative binding mode of organophosphates, pyrethroids against modelled structures of acetylcholinesterase and alpha amylase in Blattella germanica (2015) |
| Application of computer-based methods to guide the development of novel sirtuin inhibitors:[kumulative Dissertation] PhD Thesis, Halle (Saale), Universitäts-und Landesbibliothek Sachsen-Anhalt, Diss., 2015 (2015) |
| Methods of targeted drug development from Google Patents (2015) |
| Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK) from Google Patents (2015) |
| QSAR Modeling for the Predictions of Androgen Receptor Pathway Activity |
| QSAR STUDY OF ASIATIC ACID AND ITS DERIVATIVES AS POTENTIAL INDUCIBLE NITRIC OXIDE SYNTHASE (iNOS) INHIBITORS |
| Effect of χN and underlayer composition on self-assembly of thin films of block copolymers with energy asymmetric block SPIE Advanced Lithography International Society for Optics and Photonics (2015) 94231L-94231L-18 |
| Clomipramine, Diclofenac and the Risk of Abnormal Bleeding |
| EFFECT OF ANTIBIOTICS ON MODELLED NOVEL OUTER MEMBRANE PROTEINS OF EDWARDSIELLA TARDA-A FISH PATHOGEN (2015) |
| Structural Basis for Tailor-Made Modulation of G Protein Coupled Receptor Functionality PhD Thesis, Freie Universität Berlin (2015) |
| Part I. The Development of Non-secosteroidal Vitamin D Receptor Modulators Part II. The Development of a Universal GTP-ase Assay (2015) |
| Estrogenic compounds, process for their production and pharmaceutical uses thereof from Google Patents (2015) |
| Discovery of novel androgen receptor inhibitors as prospective therapeutics for advanced prostate cancer PhD Thesis, University of British Columbia (2015) |
| Treatment of Alzheimer's and Cognitive Impairment With Andrographolides from US Patent 20,150,352,075 (2015) |
| Molecular Modeling Methods S1-S2 CCI calculations and results for Compound 17 at two doses (2015) |
| Hybrid structure-activity relationship modeling of human cytochrome P450 isoform 2C9 inhibition PhD Thesis, Rutgers University-Camden Graduate School (2015) |
| Reactions of hydrazines with bielectrophiles: synthesis of fluorinated and non fluorinated pyrazoles and their biological evaluation (2015) |
| Rational design, characterization and in vivo studies of antibody mimics against HER2 PhD Thesis, UNIVERSITY OF THE PACIFIC (2015) |
| Rare genetic variants associated with early onset CVD In Rare genetic variants associated with early onset CVD; (2015) |
| Structure-Based Analysis of Bacilli and Plasmid Dihydrofolate Reductase Evolution (2015) |
| Computational Investigations on Enzymatic Catalysis and Inhibition (2015) |
| The Design and Synthesis of Neuroprotectants Based on an Endogenous Platform PhD Thesis (2015) |
| Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set (2015) |
| Modified compstatin with peptide backbone and c-terminal modifications from Google Patents (2015) |
| Development and application of web-based open source drug discovery platforms (2015) |
| Identification of Novel Drug Targets and Lead Compounds for Advanced Prostate Cancer through Genomic and Cheminformatic Analyses DTIC Document (2015) |
| B7-H5, a costimulatory polypeptide from Google Patents (2015) |
| The use of ligand field molecular mechanics and related tools in the design of novel spin crossover complexes PhD Thesis, University of Warwick (2015) |
| Processing of complex N-glycans in IgG Fc-region is affected by core fucosylation MAbs 7 Taylor & Francis (2015) 863-870 |
| Cancer and Artemisinin Research Literatures |
| The C3-OH of Amphotericin B Plays an Important Role in Ion Conductance |
| Design of iron (ii) spin-crossover compounds using de novo artificial evolution with fitness-function based on DommiMOE's implementation of LFMM (2015) |
| COMPOSITIONS AND METHODS FOR TREATING PATHOLOGICAL CALCIFICATION AND OSSIFICATION from US Patent 20,150,359,858 (2015) |
| Elaboración de un modelo 3D del receptor Humano de NK1 a partir del receptor delta Opiode (2015) |
| Drug-like properties of potential anti-cancer compounds from Cameroonian flora: A virtual studies (2015) |
| Synthesis of Spin-Labeled Thielocin B1 and Observation of Paramagnetic Relaxation Enhancement Effects Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer Springer (2015) 63-87 |
| The In Vivo Effect of Osmolytes on Folate Metabolism (2015) |
| Modified compstatin with peptide backbone and C-terminal modifications from Google Patents (2015) |
| THERMOSTABILIZATION OF PANOMYCOCIN, A NOVEL EXO-BETA-1, 3-GLUCANASE ISOLATED FROM PICHIA ANOMALA NCYC 434, BY USING EXCIPIENTS AND COMPUTATIONAL METHODS PhD Thesis, MIDDLE EAST TECHNICAL UNIVERSITY (2015) |
| Development of a New Class of Drugs to Inhibit All Forms of Androgen Receptor in Castration-Resistant Prostate Cancers DTIC Document (2015) |
| Emprego de ferramentas de quimioinformática no estudo do perfil metabólico de plantas e na desreplicação de matrizes vegetais PhD Thesis, Universidade de São Paulo |
| Specific Ligand-Residue Interactions that Lead to Liver X Receptor Isoform Selectivity |
| Assessing the performance of machine learning methods in high-throughput screening |
| Anti-kir antibodies for the treatment of inflammatory and autoimmune disorders from Google Patents (2015) |
| Defining and mining a joint pharmacophoric space through geometric features from Google Patents (2015) |
| Gut barrier dysfunction treatment and prevention from Google Patents (2015) |
| Cytochrome P450 Inhibitor Classification with Statistical Learning PhD Thesis, NORTH CAROLINA CENTRAL UNIVERSITY (2015) |
| Characterization of the Protein Lysine Methyltransferase SMYD2 PhD Thesis, Université d'Ottawa/University of Ottawa (2015) |
| Ocular and systemic pharmacokinetic models for drug discovery and development (2015) |
| Spi-1• C/EBPβ Inhibitor Discovery |
| Overcoming drug resistance in BRaf mutated melanoma cells (2015) |
| Interaction of Ketoconazole with Bovine Serum Albumin: Electrochemical, Spectroscopic and Molecular Modeling Studies (2015) |
| Insights into the Development of Chemotherapeutics Targeting PFKFB Enzymes PhD Thesis, Faculty of the Louisiana State University and Agricultural and Mechanical College in partial fulfillment of the requirements for the degree of Doctor of Philosophy in The Department of Biological Sciences by Robert Blake Crochet BS, Louisiana State University (2015) |
| Computational Investigation into Catalytic Mechanisms of Disease-Causing Enzymes and Biocatalysts PhD Thesis (2015) |
| 3-PHENYLQUINOXALIN-2 (1H)-ONE DERIVATIVES AS POTENTIAL ANTIMICROBIAL AGENTS: DESIGN, SYNTHESIS, AND DOCKING STUDIES |
| Incorporating Hotspot Mapping and Allostery in Structure Based Drug Design PhD Thesis, University of Michigan (2015) |
| COMPUTATIONAL MODELING OF RNA-SMALL MOLECULE AND RNA-PROTEIN INTERACTIONS (2015) |
| Understanding Therapeutic Monoclonal Antibody Aggregation Mechanisms through Biophysical, Biochemical and Biological Characterization of Two Types of Immunoglobulin G Dimers PhD Thesis, University of Kansas (2015) |
| Protein Modeling and Docking of Curcurin Against Neuraminidase, Hemagglutinin Proteins of Pandemic Influenza H1N1/2009 |
| Development of a New Class of Drugs to Inhibit All Forms of Androgen Receptor in Castration Resistant Prostate Cancers DTIC Document (2015) |
| Humanized anti-CXCR5 antibodies, derivatives thereof and their use from Google Patents (2015) |
| Pea protein peptides with anti helicobacter pylori activity from Google Patents (2015) |
| The Characterization of the Novel Chloroquine Derivative VR23 for its Anticancer Properties PhD Thesis, Université d'Ottawa/University of Ottawa (2015) |
| Studying of transition metal complexes containing oxalate ion with antibacterial activity |
| MoFvAb: Modeling the Fv region of antibodies mAbs 7 Taylor & Francis (2015) 838-852 |
| Identification and Ligand-based Virtual screening of 1, 4-Dihydropyridine Analogues as Novel Calcium Channel Blockers |
| Surface fitting of the results of molecular docking and the biological activity of delta opioid selective enkephalin analogues |
| Total Synthesis of Thielocin B1 and NMR Chemical Shift Perturbation Experiments with PAC3 Homodimer Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer Springer (2015) 25-62 |
| Lpa2 receptor-specific benzoic acid derivatives from Google Patents (2015) |
| Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer In Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer; Springer (2015) |
| Molecular mechanisms of shikonin and its derivatives in cancer therapy PhD Thesis, Mainz, Univ., Diss., 2015 (2015) |
| A chemical and computational approach to comprehensive glycation characterization on antibodies mAbs 7 Taylor & Francis (2015) 1-13 |
| Best Practices in Developability Assessments of Therapeutic Protein Candidates in the Biopharmaceutical Industry Developability of Biotherapeutics: Computational Approaches (2015) 175-194 |
| Phosphorylation, Signaling, and Cancer: Targets and Targeting |
| Pharmacophore-Based Virtual Screening and Result Analysis of Histone Methyltransferase SMYD3 Inhibitors Advances in Applied Biotechnology Springer (2015) 399-405 |
| A method for automated de novo design of functional transition-metal compounds (2015) |
| Anti-ceacam5 antibodies and uses thereof from Google Patents (2015) |
| DO DRUGS ACCESS THE P-GLYCOPROTEIN DRUG-BINDING POCKET THROUGH GATES? |
| Mesoscale simulation of block copolymer phase separation and directed self-assembly processes: Applications for semiconductor manufacturing (2015) |
| Content levels, in vitro dissolution and predicted bioavailability of flavonoids from Sutherlandia frutescens leaf powder and aqueous extracts (2015) |
| Exploiting the potential of aryl acetamide derived Zn (II) complexes in medicinal chemistry: synthesis, structural analysis, assessment of biological profile and molecular docking studies1 (2015) |
| Compounds and methods for treating hiv from Google Patents (2015) |
| Studies on development of the sensitive HTLV-I protease inhibition assay and synthesis of the novel protease inhibitors |
| Effects of common pesticides on prostaglandin D2 (PGD2) inhibition in SC5 mouse sertoli cells, evidence of binding at the cox-2 active site, and implications for endocrine disruption (2015) |
| Study on the Mode of Action of Antitumor Macrolide Aplyronine A |
| In Silico Strategies to Modulate DNA Damage Response (2015) |
| Theoretical Calculation of Antigen-Antibody Interactions for the Development of Antibody Based Filters |
| Identification of Novel Compounds with Anti-Mycobacterial Activity Using in Silico Screening and Pharmacophore Modeling Targeting Mycobacterium Thymidine Monophosphate Kinase (2015) |