2018
| Structural basis for dual-mode inhibition of the ABC transporter MsbA Nature (2018) doi |
| Neomorphic PDGFRA extracellular domain driver mutations are resistant to PDGFRA targeted therapies Nature Communications 9 (1) (2018) 4583 doi |
| Endogenous metabolites of vitamin E limit inflammation by targeting 5-lipoxygenase Nature Communications 9 (1) (2018) 3834 doi |
| Impaired β-arrestin recruitment and reduced desensitization by non-catechol agonists of the D1 dopamine receptor Nature Communications 9 (1) (2018) 674 doi |
| A secondary RET mutation in the activation loop conferring resistance to vandetanib Nature Communications 9 (1) (2018) 625 doi |
| Target identification of small molecules using large-scale CRISPR-Cas mutagenesis scanning of essential genes Nature Communications 9 (1) (2018) 502 doi |
| NF-κB inducing kinase is a therapeutic target for systemic lupus erythematosus Nature Communications 9 (1) (2018) 179 doi |
| Mechanisms and clinical activity of an EGFR and HER2 exon 20–selective kinase inhibitor in non–small cell lung cancer Nature Medicine (2018) doi |
| Pharmacological blockade of ASCT2-dependent glutamine transport leads to antitumor efficacy in preclinical models Nature Medicine (2018) doi |
| Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark Nature Protocols 13 (2018) 666 doi |
| Discovery of MD-224 as a First-in-Class, Highly Potent, and Efficacious Proteolysis Targeting Chimera Murine Double Minute 2 Degrader Capable of Achieving Complete and Durable Tumor Regression Journal of Medicinal Chemistry (2018) doi |
| Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue Journal of Medicinal Chemistry (2018) doi |
| Semisynthesis of Platensimycin Derivatives with Antibiotic Activities in Mice via Suzuki-Miyaura Cross-Coupling Reactions Journal of Medicinal Chemistry (2018) doi |
| Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors Journal of Medicinal Chemistry (2018) doi |
| A required immunoproteasome subunit inhibition profile for anti-inflammatory efficacy and clinical candidate KZR-616 ((2S,3R)-N-((S)-3-(cyclopent-1-en-1-yl)-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-hydroxy-3-(4-methoxyphenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propenamide) Journal of Medicinal Chemistry (2018) doi |
| Structural Basis for (S)-3,4-Dicarboxyphenylglycine (DCPG) As a Potent and Subtype Selective Agonist of the mGlu8 Receptor Journal of Medicinal Chemistry (2018) doi |
| Characterization of histone deacetylase 8 (HDAC8) selective inhibition reveals specific active site structural and functional determinants Journal of Medicinal Chemistry (2018) doi |
| Discovery, synthesis and evaluation of oxynitidine derivatives as dual inhibitors of DNA topoisomerase IB (TOP1) and tyrosyl-DNA phosphodiesterase 1 (TDP1), and potential antitumor agents Journal of Medicinal Chemistry (2018) doi |
| Design of a true bivalent ligand with picomolar binding affinity for a G protein-coupled receptor homodimer Journal of Medicinal Chemistry (2018) doi |
| Discovery of (S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic Acid, a Nonpeptidic αvβ6 Integrin Inhibitor for the Inhaled Treatment of Idiopathic Pulmonary Fibrosis Journal of Medicinal Chemistry (2018) doi |
| Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule Journal of Medicinal Chemistry (2018) doi |
| Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5) Journal of Medicinal Chemistry (2018) doi |
| 3-(-2-Carboxyethyl)indole-2-carboxylic Acid Derivatives: Structural Requirements and Properties of Potent Agonists of the Orphan G Protein–Coupled Receptor GPR17 Journal of Medicinal Chemistry (2018) doi |
| The Design, Synthesis and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile Journal of Medicinal Chemistry (2018) doi |
| Structural insights on fragment binding mode conservation Journal of Medicinal Chemistry (2018) doi |
| Structure-Activity Relationships and Therapeutic Potentials of 5-HT7 Receptor Ligands: An Update Journal of Medicinal Chemistry (2018) doi |
| The Identification of Potent, Selective and Orally Available Inhibitors of Ataxia Telangiectasia Mutated (ATM) Kinase: The Discovery of AZD0156 (8-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one) Journal of Medicinal Chemistry (2018) doi |
| Fluorescent-labeled selective adenosine A2B receptor antagonist enables competition binding assay by flow cytometry Journal of Medicinal Chemistry (2018) doi |
| Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5 Journal of Medicinal Chemistry (2018) doi |
| Structure–activity Relationship Study of Cyclic Pentapeptide Ligands for Atypical Chemokine Receptor 3 (ACKR3) Journal of Medicinal Chemistry (2018) doi |
| X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential Journal of Medicinal Chemistry (2018) doi |
| Symmetrical and unsymmetrical substituted 2,5-diarylidene cyclohexanones as anti-parasitic compounds European Journal of Medicinal Chemistry 155 (2018) 596-608 doi |
| Synthesis, biological evaluation and molecular modeling of novel azaspiro dihydrotriazines as influenza virus inhibitors targeting the host factor dihydrofolate reductase (DHFR) European Journal of Medicinal Chemistry 155 (2018) 229-243 doi |
| Discovery of the selective and efficacious inhibitors of FLT3 mutations European Journal of Medicinal Chemistry 155 (2018) 303-315 doi |
| The aminopyridine-3,5-dicarbonitrile core for the design of new non-nucleoside-like agonists of the human adenosine A2B receptor European Journal of Medicinal Chemistry 150 (2018) 127-139 doi |
| Synthesis and activity towards Alzheimer's disease in vitro: Tacrine, phenolic acid and ligustrazine hybrids European Journal of Medicinal Chemistry 148 (2018) 238-254 doi |
| Synthesis and evaluation of isoprenylation-resveratrol dimer derivatives against Alzheimer's disease European Journal of Medicinal Chemistry (2018) doi |
| Type IIA European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis and evaluation of pentacycloundecane and hexacycloundecane propargylamine derivatives as multifunctional neuroprotective agents European Journal of Medicinal Chemistry (2018) doi |
| Ligand-based design, synthesis and biological evaluation of xanthine derivatives as LSD1/KDM1A inhibitors European Journal of Medicinal Chemistry (2018) doi |
| Ligand design for somatostatin receptor isoforms 4 and 5 European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis, and biological evaluation of novel pan agonists of FFA1, PPARγ and PPARδ European Journal of Medicinal Chemistry 159 (2018) 267-276 doi |
| Design, synthesis and activity of Mnk1 and Mnk2 selective inhibitors containing thieno[2,3-d]pyrimidine scaffold European Journal of Medicinal Chemistry (2018) doi |
| Structure-based exploration and pharmacological evaluation of N-Substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis and identification of novel substituted 2-amino thiazole analogues as potential anti-inflammatory agents targeting 5-lipoxygenase European Journal of Medicinal Chemistry 158 (2018) 34-50 doi |
| Hybrid compounds from chalcone and 1,2-benzothiazine pharmacophores as selective inhibitors of alkaline phosphatase isozymes European Journal of Medicinal Chemistry (2018) doi |
| 2ʹ-Aryl and 4ʹ-arylidene substituted pyrazolones: As potential α-amylase inhibitors European Journal of Medicinal Chemistry (2018) doi |
| Computer-aided drug discovery of Myc-Max inhibitors as potential therapeutics for prostate cancer European Journal of Medicinal Chemistry (2018) doi |
| DYRK1A kinase inhibition with emphasis on neurodegeneration: A comprehensive evolution story-cum-perspective European Journal of Medicinal Chemistry (2018) doi |
| Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents European Journal of Medicinal Chemistry (2018) doi |
| Donepezil-butylated hydroxytoluene (BHT) hybrids as Anti-Alzheimer's disease agents with cholinergic, antioxidant, and neuroprotective properties European Journal of Medicinal Chemistry 157 (2018) 161-176 doi |
| Structural alterations based on naproxen scaffold: Synthesis, evaluation of antitumor activity and COX-2 inhibition, and molecular docking European Journal of Medicinal Chemistry (2018) doi |
| [1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards A3 adenosine receptor subtype European Journal of Medicinal Chemistry 157 (2018) 837-851 doi |
| Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis, biological evaluation and structure-activity relationship of sophoridine derivatives bearing pyrrole or indole scaffold as potential antitumor agents European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis and characterization of potent microtubule inhibitors with dual anti-proliferative and anti-angiogenic activities European Journal of Medicinal Chemistry (2018) doi |
| Discovery of potent and novel smoothened antagonists via structure-based virtual screening and biological assays European Journal of Medicinal Chemistry 155 (2018) 34-48 doi |
| Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity European Journal of Medicinal Chemistry 155 (2018) 1-12 doi |
| New aziridine-based inhibitors of cathepsin L-like cysteine proteases with selectivity for the Leishmania cysteine protease LmCPB2.8 European Journal of Medicinal Chemistry (2018) doi |
| Exploration of Carboxy pyrazole derivatives: Synthesis, alkaline Phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile European Journal of Medicinal Chemistry (2018) doi |
| Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists European Journal of Medicinal Chemistry 146 (2018) 171-184 doi |
| Design, synthesis and biological evaluation of new coumarin-dithiocarbamate hybrids as multifunctional agents for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry 146 (2018) 287-298 doi |
| Part III: Novel checkpoint kinase 2 (Chk2) inhibitors; design, synthesis and biological evaluation of pyrimidine-benzimidazole conjugates European Journal of Medicinal Chemistry 146 (2018) 687-708 doi |
| Identification of novel N1-(2-aryl-1, 3-thiazolidin-4-one)-N3-aryl ureas showing potent multi-tyrosine kinase inhibitory activities European Journal of Medicinal Chemistry 146 (2018) 368-380 doi |
| Ridaifen-F conjugated with cell-penetrating peptides inhibits intracellular proteasome activities and induces drug-resistant cell death European Journal of Medicinal Chemistry 146 (2018) 636-650 doi |
| Synthesis of new triterpenic monomers and dimers as potential antiproliferative agents and their molecular docking studies European Journal of Medicinal Chemistry 143 (2018) 948-957 doi |
| Design, synthesis and evaluation of novel multi-target-directed ligands for treatment of Alzheimer's disease based on coumarin and lipoic acid scaffolds European Journal of Medicinal Chemistry (2018) doi |
| Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus European Journal of Medicinal Chemistry (2018) doi |
| Structure-based design and profiling of novel 17β-HSD14 inhibitors European Journal of Medicinal Chemistry (2018) doi |
| Structure activity relationships, multidrug resistance reversal and selectivity of heteroarylphenyl ABCG2 inhibitors European Journal of Medicinal Chemistry (2018) doi |
| New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases European Journal of Medicinal Chemistry (2018) doi |
| Synthesis and molecular docking of new roflumilast analogues as preferential-selective potent PDE-4B inhibitors with improved pharmacokinetic profile European Journal of Medicinal Chemistry (2018) doi |
| Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies European Journal of Medicinal Chemistry (2018) doi |
| Design, synthesis, antiproliferative activity, molecular docking and cell cycle analysis of some novel (morpholinosulfonyl) isatins with potential EGFR inhibitory activity European Journal of Medicinal Chemistry (2018) doi |
| Cloning, molecular modeling and characterization of acidic cellulase from buffalo rumen and its applicability in saccharification of lignocellulosic biomass International Journal of Biological Macromolecules 113 (2018) 73-81 doi |
| Spectroscopic studies of the interaction between alprazolam and apo-human serum transferrin as a drug carrier protein International Journal of Biological Macromolecules 108 (2018) 263-271 doi |
| Gene cloning, expression, molecular modeling and docking study of the protease SAPRH from Bacillus safensis strain RH12 International Journal of Biological Macromolecules (2018) doi |
| Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition International Journal of Biological Macromolecules (2018) doi |
| The combinatory effect of Cyt1Aa flexibility and specificity against dipteran larvae improves the toxicity of Bacillus thuringensis kurstaki toxins International Journal of Biological Macromolecules (2018) doi |
| Binding mechanism of lipase to Ligupurpuroside B extracted from Ku-Ding tea as studied by multi-spectroscopic and molecular docking methods International Journal of Biological Macromolecules (2018) doi |
| Enhanced thermostability of halo-tolerant glutaminase from Bacillus licheniformis ATCC 14580 by immobilization onto nano magnetic cellulose sheet and its application in production of glutamic acid International Journal of Biological Macromolecules (2018) doi |
| Protein kinase A-dependent insulinotropic effect of selected flavonoids International Journal of Biological Macromolecules (2018) doi |
| Improved catalytic properties of a serine hydroxymethyl transferase from Idiomarina loihiensis by site directed mutagenesis International Journal of Biological Macromolecules (2018) doi |
| New cholinesterase inhibitors for Alzheimer's disease: Structure activity relationship, kinetics and molecular docking studies of 1–butanoyl–3–arylthiourea derivatives International Journal of Biological Macromolecules (2018) doi |
| Ligand-induced glutathione transferase degradation as a therapeutic modality: Investigation of a new metal-mediated affinity cleavage strategy for human GSTP1-1 International Journal of Biological Macromolecules (2018) doi |
| A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications Journal of Cheminformatics 10 (1) (2018) 60 doi |
| Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints Journal of Cheminformatics 10 (1) (2018) 48 doi |
| Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation Journal of Cheminformatics 10 (1) (2018) 42 doi |
| Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization Journal of Cheminformatics 10 (1) (2018) 32 doi |
| ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database Journal of Cheminformatics 10 (1) (2018) 29 doi |
| Effect of missing data on multitask prediction methods Journal of Cheminformatics 10 (1) (2018) 26 doi |
| Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling Journal of Cheminformatics 10 (1) (2018) 21 doi |
| A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening Journal of Cheminformatics 10 (1) (2018) 15 doi |
| 3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions Journal of Cheminformatics 10 (1) (2018) 2 doi |
| Single point mutations reveal amino acid residues important for Chromobacterium violaceum transaminase activity in the production of unnatural amino acids Scientific Reports 8 (1) (2018) 17397 doi |
| Strategic single point mutation yields a solvent- and salt-stable transaminase from Virgibacillus sp. in soluble form Scientific Reports 8 (1) (2018) 16441 doi |
| Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro Scientific Reports 8 (1) (2018) 13554 doi |
| Deciphering the Odorant Binding, Activation, and Discrimination Mechanism of Dhelobp21 from Dastarus Helophoroides Scientific Reports 8 (1) (2018) 13506 doi |
| Activation of mineralocorticoid receptor by ecdysone, an adaptogenic and anabolic ecdysteroid, promotes glomerular injury and proteinuria involving overactive GSK3β pathway signaling Scientific Reports 8 (1) (2018) 12225 doi |
| Novel 3D Structure Based Model for Activity Prediction and Design of Antimicrobial Peptides Scientific Reports 8 (1) (2018) 11189 doi |
| A systematic dissection of sequence elements determining β-Klotho and FGF interaction and signaling Scientific Reports 8 (1) (2018) 11045 doi |
| Novel 2-phenyloxypyrimidine derivative induces apoptosis and autophagy via inhibiting PI3K pathway and activating MAPK/ERK signaling in hepatocellular carcinoma cells Scientific Reports 8 (1) (2018) 10923 doi |
| Structural determinants of specificity and regulation of activity in the allosteric loop network of human KLK8/neuropsin Scientific Reports 8 (1) (2018) 10705 doi |
| Tannin-rich extracts from Lannea stuhlmannii and Lannea humilis (Anacardiaceae) exhibit hepatoprotective activities in vivo via enhancement of the anti-apoptotic protein Bcl-2 Scientific Reports 8 (1) (2018) 9343 doi |
| QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria Scientific Reports 8 (1) (2018) 9267 doi |
| Rational Discovery of (+) (S) Abscisic Acid as a Potential Antifungal Agent: a Repurposing Approach Scientific Reports 8 (1) (2018) 8565 doi |
| Identification of small molecule compounds targeting the interaction of HIV-1 Vif and human APOBEC3G by virtual screening and biological evaluation Scientific Reports 8 (1) (2018) 8067 doi |
| Discovery of a novel IL-15 based protein with improved developability and efficacy for cancer immunotherapy Scientific Reports 8 (1) (2018) 7675 doi |
| Structure-guided Discovery of Dual-recognition Chemibodies Scientific Reports 8 (1) (2018) 7570 doi |
| Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps Scientific Reports 8 (1) (2018) 6803 doi |
| Comparative analyses and structural insights of the novel cytochrome P450 fusion protein family CYP5619 in Oomycetes Scientific Reports 8 (1) (2018) 6597 doi |
| In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase Scientific Reports 8 (1) (2018) 4129 doi |
| Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases Scientific Reports 8 (1) (2018) 2581 doi |
| Computer-aided Discovery of Peptides that Specifically Attack Bacterial Biofilms Scientific Reports 8 (1) (2018) 1871 doi |
| Molecular Mechanism of Resveratrol’s Lipid Membrane Protection Scientific Reports 8 (1) (2018) 1587 doi |
| Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation Scientific Reports 8 (2018) 16469 doi |
| Design and synthesis of some β-carboline derivatives as multi-target anticancer agents Future Medicinal Chemistry 10 (24) (2018) 2791-2814 doi |
| Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery: a reliable technical protocol Future Medicinal Chemistry 10 (19) (2018) 2265-2275 doi |
| Synthesis of pyrazolo-1,2,4-triazolo[4,3-a]quinoxalines as antimicrobial agents with potential inhibition of DHPS enzyme Future Medicinal Chemistry (2018) doi |
| A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data Future Medicinal Chemistry (2018) doi |
| Deep learning and virtual drug screening Future Medicinal Chemistry (2018) doi |
| Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters Future Medicinal Chemistry (2018) doi |
| Plasmodium falciparum dihydroorotate dehydrogenase: a drug target against malaria Future Medicinal Chemistry (2018) doi |
| Synthesis, molecular modeling and biological screening of some pyrazole derivatives as antileishmanial agents Future Medicinal Chemistry (2018) doi |
| Converging a Knowledge-Based Scoring Function: DrugScore2018 Journal of Chemical Information and Modeling (2018) doi |
| Chemical Space and Diversity of NuBBE Database: A Chemoinformatic Characterization Journal of Chemical Information and Modeling (2018) doi |
| Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands Journal of Chemical Information and Modeling (2018) doi |
| Comparative Assessment of Scoring Functions: The CASF-2016 Update Journal of Chemical Information and Modeling (2018) doi |
| Molecular dynamics simulation of cyclooxygenase-2 complexes with indomethacin closo-carborane analogs Journal of Chemical Information and Modeling (2018) doi |
| Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images Journal of Chemical Information and Modeling (2018) doi |
| SAR-Guided Scoring Function and Mutational Validation Reveal Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site Journal of Chemical Information and Modeling (2018) doi |
| QM/MM Studies of Dph5 – A Promiscuous Methyltransferase in the Eukaryotic Biosynthetic Pathway of Diphthamide Journal of Chemical Information and Modeling (2018) doi |
| MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations Journal of Chemical Information and Modeling (2018) doi |
| Comparative Evaluation of Covalent Docking Tools Journal of Chemical Information and Modeling (2018) doi |
| Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models Journal of Chemical Information and Modeling (2018) doi |
| A cheminformatic insight into the differences between terrestrial and marine originated natural products Journal of Chemical Information and Modeling (2018) doi |
| In Silico Pharmacoepidemiologic Evaluation of Drug-Induced Cardiovascular Complications using Combined Classifiers Journal of Chemical Information and Modeling (2018) doi |
| Peptidic Macrocycles Journal of Chemical Information and Modeling (2018) doi |
| Catalytic mechanism of the Ubiquitin-like NEDD8 transfer in RING E3-E2~nedd8-target Complex from QM/MM free energy simulations Journal of Chemical Information and Modeling (2018) doi |
| Chalcones and bis-chalcones: As potential α-amylase inhibitors; synthesis, in vitro screening, and molecular modelling studies Bioorganic Chemistry 79 (2018) 179-189 doi |
| Novel pyrimidine-pyridine hybrids: Synthesis, cyclooxygenase inhibition, anti-inflammatory activity and ulcerogenic liability Bioorganic Chemistry 77 (2018) 339-348 doi |
| Synthesis, biological evaluation and molecular modeling of novel thienopyrimidinone and triazolothienopyrimidinone derivatives as dual anti-inflammatory antimicrobial agents Bioorganic Chemistry 77 (2018) 38-46 doi |
| Syntheses and Evaluation of New Quinoline Derivatives for Inhibition of hnRNP K in Regulating Oncogene c-myc Transcription Bioorganic Chemistry (2018) doi |
| Synthesis of novel quinoline-based thiadiazole, evaluation of their antileishmanial potential and molecular docking studies Bioorganic Chemistry (2018) doi |
| Synthesis of Benzothiazole Derivatives as a potent α-Glucosidase Inhibitor Bioorganic Chemistry (2018) doi |
| Ursolic and oleanolic acid derivatives with cholinesterase inhibiting potential Bioorganic Chemistry (2018) doi |
| N-Alkyl-1,5-Dideoxy-1,5-Imino-L-Fucitols as Fucosidase Inhibitors: Synthesis, Molecular Modelling and Activity Against Cancer Cell Lines Bioorganic Chemistry (2018) doi |
| Synthesis, bioactivity and molecular modeling studies on potential anti-Alzheimer piperidinehydrazide-hydrazones Bioorganic Chemistry (2018) doi |
| Synthesis and biological evaluation of new N-benzylpyridinium-based benzoheterocycles as potential anti-Alzheimer’s agents Bioorganic Chemistry (2018) doi |
| Synthesis, and anti-proliferative, Pim-1 kinase inhibitors and molecular docking of thiophenes derived from estrone Bioorganic Chemistry (2018) doi |
| New Benzimidazothiazole Derivatives as Anti-inflammatory, Antitumor active agents: Synthesis, In-vitro and In-vivo Screening and Molecular Modeling Studies Bioorganic Chemistry (2018) doi |
| Design, Synthesis and Bioevaluation of Tricyclic Fused Ring System as Dual Binding Site Acetylcholinesterase Inhibitors Bioorganic Chemistry (2018) doi |
| Synthesis and anti-proliferative activity of some new quinoline based 4,5-dihydropyrazoles and their thiazole hybrids as EGFR inhibitors Bioorganic Chemistry (2018) doi |
| Biology-Oriented Drug Synthesis (BIODS), In Vitro Urease Inhibitory Activity, and In Silico Study of S-Naproxen Derivatives Bioorganic Chemistry (2018) doi |
| Dual EGFR/HER2 inhibitors and apoptosis inducers: New benzo[g]quinazoline derivatives bearing benzenesulfonamide as anticancer and radiosensitizers Bioorganic Chemistry 80 (2018) 611-620 doi |
| Synthesis and DNase I inhibitory properties of some 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidines Bioorganic Chemistry 80 (2018) 693-705 doi |
| Synthesis, antiproliferative activity and molecular docking of thiocolchicine urethanes Bioorganic Chemistry (2018) doi |
| Coumarin- dithiocarbamate hybrids as novel multitarget AChE and MAO-B inhibitors against Alzheimer’s Disease: Design, synthesis and biological evaluation Bioorganic Chemistry (2018) doi |
| Synthesis, Antimicrobial activity and Molecular Modeling Study of 3-(5-Amino-(2H)-1,2,4-triazol-3-yl]-naphthyridinones as Potential DNA-gyrase inhibitors Bioorganic Chemistry (2018) doi |
| Synthesis of 1H-1,2,3-triazole derivatives as new α-glucosidase inhibitors and their molecular docking studies Bioorganic Chemistry (2018) doi |
| Flurbiprofen Derivatives as Novel α-Amylase Inhibitors: Biology-Oriented Drug Synthesis (BIODS), In Vitro, and In Silico Evaluation Bioorganic Chemistry (2018) doi |
| Structure-based design of some isonicotinic acid hydrazide analogues as potential antitubercular agents Bioorganic Chemistry (2018) doi |
| Design, Synthesis and Docking Study of Pyridine and Thieno[2,3-b] pyridine Derivatives as Anticancer PIM-1 Kinase inhibitors Bioorganic Chemistry (2018) doi |
| Discovery of Polar Spirocyclic Orally Bioavailable Urea Inhibitors of Soluble Epoxide Hydrolase Bioorganic Chemistry (2018) doi |
| Novel benzotriazole N-acylarylhydrazone hybrids: Design, synthesis, anticancer activity, effects on cell cycle profile, caspase-3 mediated apoptosis and FAK inhibition Bioorganic Chemistry (2018) doi |
| Synthesis, biological activities, and molecular docking studies of 2-mercaptobenzimidazole based derivatives Bioorganic Chemistry (2018) doi |
| Tetrahydroindolocarbazoles (THICZs) as New Class of Urokinase (uPA) Inhibitors: Synthesis, Anticancer Evaluation, DNA-Damage Determination, and Molecular Modelling Study Bioorganic Chemistry (2018) doi |
| Structure-Based Design of Free Fatty Acid Receptor 1 Agonists Bearing Non-biphenyl Scaffold Bioorganic Chemistry (2018) doi |
| 3-Aryl/Heteroaryl-5-Amino-1-(3’,4’,5’-Trimethoxybenzoyl)-1,2,4-Triazoles as Antimicrotubule Agents. Design, Synthesis, Antiproliferative Activity and Inhibition of Tubulin Polymerization Bioorganic Chemistry (2018) doi |
| 3-(E)-Styryl-2H-chromene derivatives as potent and selective monoamine oxidase B inhibitors Bioorganic Chemistry 77 (2018) 436-442 doi |
| Azole-hydrazone derivatives: Design, synthesis, in vitro biological evaluation, dual EGFR/HER2 inhibitory activity, cell cycle analysis and molecular docking study as anticancer agents Bioorganic Chemistry 76 (Supplement C) (2018) 67-80 doi |
| Design, synthesis and evaluation of resveratrol-indazole hybrids as novel monoamine oxidases inhibitors with amyloid-β aggregation inhibition Bioorganic Chemistry 76 (Supplement C) (2018) 130-139 doi |
| Design, synthesis and evaluation of novel N-hydroxybenzamides/N-hydroxypropenamides incorporating quinazolin-4(3H)-ones as histone deacetylase inhibitors and antitumor agents Bioorganic Chemistry 76 (2018) 258-267 doi |
| Modification of Bischler-Möhlau indole derivatives through palladium catalyzed Suzuki reaction as effective cholinesterase inhibitors, their kinetic and molecular docking studies Bioorganic Chemistry 76 (2018) 166-176 doi |
| Synthetic nicotinic/isonicotinic thiosemicarbazides: In vitro urease inhibitory activities and molecular docking studies Bioorganic Chemistry (2018) doi |
| Design, Synthesis and Anticancer Studies of Novel Aminobenzazolyl Pyrimidines as Tyrosine Kinase Inhibitors Bioorganic Chemistry (2018) doi |
| Design, synthesis, analgesic, anti-inflammatory activity of novel pyrazolones possessing aminosulfonyl pharmacophore as inhibitors of COX-2/5-LOX enzymes: Histopathological and docking studies Bioorganic Chemistry (2018) doi |
| Synthesis, anti-Inflammatory screening, molecular docking, and COX-1,2/-5-LOX inhibition profile of some novel quinoline derivatives Bioorganic Chemistry (2018) doi |
| Norditerpenoid alkaloids of Delphinium denudatum as cholinesterase inhibitors Bioorganic Chemistry (2018) doi |
| Design, synthesis of novel isoindoline hybrids as COX-2 inhibitors: anti-inflammatory, analgesic activities and docking study Bioorganic Chemistry (2018) doi |
| Molecular modelling and Synthesis of Spiroimidazolidine-2,4-diones with Dual Activities as Hypoglycemic Agents and Selective Inhibitors of Aldose Reductase Bioorganic Chemistry (2018) doi |
| Design, Synthesis, In-Vitro Thymidine Phosphorylase Inhibition, In-Vivo Antiangiogenic and In-Silico Studies of C-6 substituted dihydropyrimidines Bioorganic Chemistry (2018) doi |
| Synthesis, molecular modelling and biological evaluation of tetrasubstituted thiazoles towards cholinesterase enzymes and cytotoxicity studies Bioorganic Chemistry (2018) doi |
| Tyrosine Kinase Inhibition Effects of Novel Pyrazolo[1,5-a]pyrimidines and Pyrido[2,3-d]pyrimidines Ligand: Synthesis, Biological Screening and Molecular Modeling Studies Bioorganic Chemistry (2018) doi |
| Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine as a core ring and the investigation of their inhibitory potential on in-vitro acetylcholinesterase and butyrylcholinesterase Bioorganic Chemistry (2018) doi |
| Design, synthesis and anticancer evaluation of 1H-pyrazolo[3,4-d]pyrimidine derivatives as potent EGFRWT and EGFRT790M inhibitors and apoptosis inducers Bioorganic Chemistry (2018) doi |
| A new entry into the portfolio of α-glucosidase inhibitors as potent therapeutics for type 2 diabetes: design, bioevaluation and one-pot multi-component synthesis of diamine-bridged coumarinyl oxadiazole conjugates Bioorganic Chemistry (2018) doi |
| NO inhibitors function as potential anti-neuroinflammatory agents for AD from the flowers of Inula japonica Bioorganic Chemistry (2018) doi |
| Novel 3-phenylcoumarin–lipoic acid conjugates as multi-functional agents for potential treatment of Alzheimer's disease Bioorganic Chemistry (2018) doi |
| Novel N-substituted 5–aminosalicylamides as dual inhibitors of cyclooxygenase and 5-lipoxygenase enzymes: Synthesis, biological evaluation and docking study Bioorganic Chemistry (2018) doi |
| Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench Journal of Computer-Aided Molecular Design (2018) doi |
| SAMPL6 host–guest challenge: binding free energies via a multistep approach Journal of Computer-Aided Molecular Design (2018) doi |
| Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge Journal of Computer-Aided Molecular Design (2018) doi |
| Conformational ensemble comparison for small molecules in drug discovery Journal of Computer-Aided Molecular Design (2018) doi |
| Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approach Journal of Computer-Aided Molecular Design (2018) doi |
| Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity Journal of Computer-Aided Molecular Design (2018) doi |
| In-silico guided discovery of novel CCR9 antagonists Journal of Computer-Aided Molecular Design (2018) doi |
| Design, Synthesis, and Biological Evaluation of Novel 1,3,4-Thiadiazole Derivatives as Potential Antitumor Agents against Chronic Myelogenous Leukemia: Striking Effect of Nitrothiazole Moiety Molecules 23 (1) (2018) doi |
| PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials Molecules 23 (4) (2018) doi |
| Design, Synthesis and Docking Studies of Novel Macrocyclic Pentapeptides as Anticancer Multi-Targeted Kinase Inhibitors Molecules 23 (10) (2018) doi |
| Design, Synthesis and Cytotoxic Evaluation of Novel Chalcone Derivatives Bearing Triazolo[4,3-a]-quinoxaline Moieties as Potent Anticancer Agents with Dual EGFR Kinase and Tubulin Polymerization Inhibitory Effects Molecules 23 (1) (2018) doi |
| Enantioseparation, Stereochemical Assignment and Chiral Recognition Mechanism of Sulfoxide-Containing Drugs Molecules 23 (10) (2018) doi |
| Carbamates as Potential Prodrugs and a New Warhead for HDAC Inhibition Molecules 23 (2) (2018) doi |
| Design, Synthesis and Evaluation of N-pyrazinylbenzamides as Potential Antimycobacterial Agents Molecules 23 (9) (2018) doi |
| A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs Molecules 23 (9) (2018) doi |
| Combining a QSAR Approach and Structural Analysis to Derive an SAR Map of Lyn Kinase Inhibition Molecules 23 (12) (2018) doi |
| A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing Molecules 23 (3) (2018) doi |
| Design, Synthesis and Docking Studies of Flavokawain B Type Chalcones and Their Cytotoxic Effects on MCF-7 and MDA-MB-231 Cell Lines Molecules 23 (3) (2018) doi |
| Computer-Aided Discovery of Small Molecule Inhibitors of Transcriptional Activity of TLX (NR2E1) Nuclear Receptor Molecules 23 (11) (2018) doi |
| Design, Synthesis and in Combo Antidiabetic Bioevaluation of Multitarget Phenylpropanoic Acids Molecules 23 (2) (2018) doi |
| Kinase Inhibitory Activities and Molecular Docking of a Novel Series of Anticancer Pyrazole Derivatives Molecules 23 (12) (2018) doi |
| Indole Derivatives as Cyclooxygenase Inhibitors: Synthesis, Biological Evaluation and Docking Studies Molecules 23 (6) (2018) doi |
| Indole-3-Carbonitriles as DYRK1A Inhibitors by Fragment-Based Drug Design Molecules 23 (2) (2018) doi |
| Bacterial Production, Characterization and Protein Modeling of a Novel Monofuctional Isoform of FAD Synthase in Humans: An Emergency Protein? Molecules 23 (1) (2018) doi |
| A Tri-O-Bridged Diels-Alder Adduct from Cortex Mori Radicis Molecules 23 (1) (2018) doi |
| Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously Molecules 23 (3) (2018) doi |
| Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study Molecules 23 (10) (2018) doi |
| Targeted Synthesis of Complex Spiro[3H-indole-3,2′-pyrrolidin]-2(1H)-ones by Intramolecular Cyclization of Azomethine Ylides: Highly Potent MDM2–p53 Inhibitors ChemMedChem (2018) doi |
| Structure‐Activity Relationship Studies on (R)‐PFI‐2 Analogs as Inhibitors of Histone Lysine Methyltransferase SETD7 ChemMedChem (2018) doi |
| Synthesis, crystallization studies and in vitro characterization of novel cinnamic acid derivatives as SmHDAC8 inhibitors for the treatment of Schistosomiasis ChemMedChem (2018) doi |
| Synthesis and pharmacological evaluation of enantiomerically pure GluN2B selective NMDA receptor antagonists ChemMedChem (2018) doi |
| Targeting protein kinase CK1δ with Riluzole: could it be one of the possible missing bricks to interpret its effect in the treatment of ALS from a molecular point of view? ChemMedChem (2018) doi |
| On the implication of water on fragment-to-ligand growth in kinase binding thermodynamics ChemMedChem (2018) doi |
| Structural basis of substrate recognition and covalent inhibition of Cdu1 from Chlamydia trachomatis ChemMedChem (2018) doi |
| Selective optimization of Pranlukast to farnesoid X receptor modulators ChemMedChem (2018) doi |
| Synthesis and biological evaluation of indole‐2‐carbohydrazide derivatives as anti‐cancer agents with anti‐angiogenic and anti‐proliferative activities ChemMedChem (2018) doi |
| Probing ligand structure-activity relationships in pregnane X receptor (PXR): efavirenz and 8-hydroxyefavirenz exhibit divergence in activation ChemMedChem (2018) doi |
| Dichlorophenylacrylonitriles as AhR Ligands displaying selective breast cancer cytotoxicity in vitro ChemMedChem (2018) doi |
| CHIPMUNK: A virtual synthesizable small molecule library for medicinal chemistry exploitable for protein-protein interaction modulators ChemMedChem (2018) doi |
| Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking PLOS ONE 13 (5) (2018) e0197734 doi |
| Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor PLOS ONE 13 (5) (2018) doi |
| In silico identification and experimental validation of hits active against KPC-2 β-lactamase PLOS ONE 13 (11) (2018) e0203241 doi |
| Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype PLOS ONE 13 (5) (2018) e0196761 doi |
| Role of simple descriptors and applicability domain in predicting change in protein thermostability PLOS ONE 13 (9) (2018) e0203819 doi |
| Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide PLOS ONE 13 (3) (2018) e0193668 doi |
| Iron is a centrally bound cofactor of specifier proteins involved in glucosinolate breakdown PLOS ONE 13 (11) (2018) e0205755 doi |
| The importance of negative determinants as modulators of CK2 targeting. The lesson of Akt2 S131 PLOS ONE 13 (3) (2018) doi |
| Virtual screening using covalent docking to find activators for G245S mutant p53 PLOS ONE 13 (9) (2018) e0200769 doi |
| Bioinformatics: A rational combine approach used for the identification and in-vitro activity evaluation of potent β-Glucuronidase inhibitors PLOS ONE 13 (12) (2018) e0200502 doi |
| Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome ACS Omega 3 (12) (2018) 17295-17308 doi |
| Acetylcholinesterase Choline-Based Ionic Liquid Inhibitors: In Vitro and in Silico Molecular Docking Studies ACS Omega 3 (12) (2018) 17145-17154 doi |
| Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions ACS Omega 3 (11) (2018) 15799-15808 doi |
| Binding Analysis of the Inositol-Requiring Enzyme 1 Kinase Domain ACS Omega 3 (10) (2018) 13313-13322 doi |
| Discovery of the Orally Effective Thyrotropin-Releasing Hormone Mimetic: 1-{N-[(4S,5S)-(5-Methyl-2-oxooxazolidine-4-yl)carbonyl]-3-(thiazol-4-yl)-l-alanyl}-(2R)-2-methylpyrrolidine Trihydrate (Rovatirelin Hydrate) ACS Omega 3 (10) (2018) 13647-13666 doi |
| Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? ACS Omega 3 (9) (2018) 11742-11757 doi |
| A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions ACS Omega 3 (5) (2018) 5704-5714 doi |
| Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors ACS Omega 3 (4) (2018) 4475-4485 doi |
| Prediction of Compound Profiling Matrices Using Machine Learning ACS Omega 3 (4) (2018) 4713-4723 doi |
| 6-(Ar)Alkylamino-Substituted Uracil Derivatives: Lipid Mimetics with Potent Activity at the Orphan G Protein-Coupled Receptor 84 (GPR84) ACS Omega 3 (3) (2018) 3365-3383 doi |
| X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design ACS Omega 3 (1) (2018) 106-111 doi |
| Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning MedChemComm (2018) doi |
| Discovery of 2-aminoimidazole and 2-amino imidazolyl-thiazoles as non-xanthine human adenosine A3 receptor antagonists: SAR and molecular modeling studies MedChemComm (2018) doi |
| Design, synthesis and antimycobacterial activity of hybrid molecules combining pyrazinamide with 4-phenylthiazol-2-amine scaffold MedChemComm (2018) doi |
| Approaches to target tractability assessment MedChemComm (2018) doi |
| Design, synthesis and evaluation of indole derivatives as multifunctional agents against Alzheimer's disease MedChemComm (2018) doi |
| The semi-synthesis, biological evaluation and docking analysis of the oxime, hydrazine and hydrazide derivatives of platensimycin MedChemComm (2018) doi |
| Exploring the effectiveness of novel benzimidazoles as CB2 ligands: synthesis, biological evaluation, molecular docking studies and ADMET prediction MedChemComm (2018) doi |
| Design, synthesis, and molecular docking of novel indole scaffold-based VEGFR-2 inhibitors as targeted anticancer agents Archiv der Pharmazie (2018) doi |
| Synthesis and anticancer activity of novel rapamycin C-28 containing triazole moiety compounds Archiv der Pharmazie (2018) doi |
| Design and synthesis of novel annulated thienopyrimidines as phosphodiesterase 5 (PDE5) inhibitors Archiv der Pharmazie (2018) doi |
| Synthesis, biological evaluation, and docking studies of some 5-chloro-2(3H)-benzoxazolone Mannich bases derivatives as cholinesterase inhibitors Archiv der Pharmazie (2018) 1700273-n/a doi |
| Design, synthesis, and biological evaluation of novel 1,2-diaryl-4-substituted-benzylidene-5(4H)-imidazolone derivatives as cytotoxic agents and COX-2/LOX inhibitors Archiv der Pharmazie (2018) doi |
| Multifunctional cholinesterase inhibitors for Alzheimer's disease: Synthesis, biological evaluations, and docking studies of o/p-propoxyphenylsubstituted-1H-benzimidazole derivatives Archiv der Pharmazie (2018) doi |
| Exploration of organotin(IV) derivatives for medicinal applications: Synthesis, spectroscopic characterization, structural elucidation and molecular docking study Journal of Molecular Structure (2018) doi |
| In silico evaluation of 5-hydroxypyrazoles as LSD1 inhibitors based on molecular docking derived descriptors Journal of Molecular Structure (2018) doi |
| Crystal structure, non-covalent interaction and molecular docking studies of 2-{[2-phenylsulfonyl)hydrazinylidene]methyl}benzoic acid and its dysprosium catalysed cyclized product: 2-(phenyl-sulfonyl)phthalazin-1(2H)-one Journal of Molecular Structure (2018) doi |
| Synthesis, characterization, crystal structure and urease-inhibition activities of three 2-phenylthiazole derivatives Journal of Molecular Structure 1173 (2018) 81-91 doi |
| Synthesis, characterization, antimicrobial activity and DFT studies of 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione and its Mn(II), Co(II), Ni(II) and Zn(II) complexes Journal of Molecular Structure (2018) doi |
| Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of 2-chlorobenzoyl thioureas derivatives Journal of Molecular Structure (2018) doi |
| Synthesis, crystal structure, computational analysis and biological properties of 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea and its Ni(II) and Cu(II) complexes Journal of Molecular Structure (2018) doi |
| Quantitative Structure–Cytotoxicity Relationship of Pyrano[4,3-b]chromones Anticancer Research 38 (8) (2018) 4449-4457 doi |
| Quantitative Structure–Cytotoxicity Relationship of 2-(N-cyclicamino)chromone Derivatives Anticancer Research 38 (7) (2018) 3897-3906 doi |
| Quantitative Structure–Cytotoxicity Relationship of Cinnamic Acid Phenetyl Esters Anticancer Research 38 (2) (2018) 817-823 |
| Quantitative Structure–Cytotoxicity Relationship of 3-(N-Cyclicamino)chromone Derivatives Anticancer Research 38 (8) (2018) 4459-4467 doi |
| Quantitative Structure–Cytotoxicity Relationship of 2-Azolylchromones Anticancer Research 38 (2) (2018) 763-770 |
| Quantitative Structure–Cytotoxicity Relationship of Furo[2,3-b]chromones Anticancer Research 38 (6) (2018) 3283-3290 doi |
| GPCR homology model template selection benchmarking: Global versus local similarity measures Journal of Molecular Graphics and Modelling (2018) doi |
| Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline Journal of Molecular Graphics and Modelling (2018) doi |
| Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation Journal of Molecular Graphics and Modelling 82 (2018) 37-47 doi |
| Identification of novel agonists and antagonists of the ecdysone receptor by virtual screening Journal of Molecular Graphics and Modelling (2018) doi |
| A novel approach of virulome based reverse vaccinology for exploring and validating peptide-based vaccine candidates against the most troublesome nosocomial pathogen: Acinetobacter baumannii Journal of Molecular Graphics and Modelling (2018) doi |
| In silico identification and analysis of the binding site for aminocoumarin type inhibitors in the C-terminal domain of Hsp90 Journal of Molecular Graphics and Modelling (2018) doi |
| Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier AAPS PharmSciTech (2018) doi |
| Design, Synthesis, and Nanostructure-Dependent Antibacterial Activity of Cationic Peptide Amphiphiles ACS Applied Materials & Interfaces (2018) doi |
| A Biomimetic Polymer-Based Method for Selective Capture of C-Reactive Protein in Biological Fluids ACS Applied Materials & Interfaces (2018) doi |
| Flexible Peptide Linkers Enhance the Antimicrobial Activity of Surface Immobilized Bacteriolytic Enzymes ACS Applied Materials & Interfaces (2018) doi |
| Quantum Dots-Based Multi-Functional Nano-Prodrug Fabricated by Ingenious Self-Assembly Strategies for Tumor Theranostic ACS Applied Materials & Interfaces (2018) doi |
| pH-Controlled Liposomes for Enhanced Cell Penetration in Tumor Environment ACS Applied Materials & Interfaces (2018) doi |
| Accelerated Materials Discovery Using Chemical Informatics Investigation of Polymer Physicochemical Properties and Transgene Expression Efficacy ACS Biomaterials Science & Engineering (2018) doi |
| Selective synthesis of the human drug metabolite 5’-hydroxypropranolol by an evolved self-sufficient peroxygenase ACS Catalysis (2018) doi |
| Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as “Doorstop” for NADPH Entry ACS Chemical Biology (2018) doi |
| Determination of the subcellular localization and mechanism of action of ferrostatins in suppressing ferroptosis ACS Chemical Biology (2018) doi |
| Characterization of a Prenyltransferase for Iso-A82775C Biosynthesis and Generation of New Congeners of Chloropestolides ACS Chemical Biology (2018) doi |
| Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor ACS Chemical Neuroscience (2018) doi |
| Metal Binding to Amyloid β1-42: A Ligand Field Molecular Dynamics Study ACS Chemical Neuroscience (2018) doi |
| Core Binding Site of a Thioflavin-T-Derived Imaging Probe on Amyloid β Fibrils Predicted by Computational Methods ACS Chemical Neuroscience (2018) doi |
| Molecular Docking Analysis and Biochemical Evaluation of Levansucrase from Sphingobium chungbukense DJ77 ACS Combinatorial Science (2018) doi |
| Small molecule condensin inhibitors ACS Infectious Diseases (2018) doi |
| Mechanism of Action of Mycobacterium tuberculosis Gyrase Inhibitors: A Novel Class of Gyrase Poisons ACS Infectious Diseases (2018) doi |
| Investigation on 2′,3′-O-Substituted ATP Derivatives and Analogs as Novel P2X3 Receptor Antagonists ACS Medicinal Chemistry Letters (2018) doi |
| Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives ACS Medicinal Chemistry Letters (2018) doi |
| Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING ACS Medicinal Chemistry Letters (2018) doi |
| In search of the optimal macrocyclization site for neurotensin ACS Medicinal Chemistry Letters (2018) doi |
| Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase AIP Conference Proceedings 2023 (1) (2018) 020070 doi |
| Discovery of Indonesian natural products as potential inhibitor of Ebola virus VP40 through molecular docking simulation AIP Conference Proceedings 2023 (2018) doi |
| Computational insight into flavonoid-based compound for inhibition activity on SAH-binding site of dengue virus NS5 methyltransferase: Molecular docking and in silico ADME-Tox studies AIP Conference Proceedings 2023 (1) (2018) doi |
| Identification of natural products as an inhibitor of β-OG pocket binder of dengue virus envelope protein using fragment-based drug design and molecular docking approach AIP Conference Proceedings 2023 (1) (2018) doi |
| Fragment-based drug design of host endoplasmic reticulum α-glucosidase II inhibitors for dengue fever treatment using an integrated computational approach AIP Conference Proceedings 2023 (1) (2018) doi |
| Uses of Anthranilic Acid for the Synthesis of Dihydroquinazolin Derivatives with Antitumor, Antiproliferative and Pim-1 kinase Activities Acta Chimica Slovenica 65 (2018) doi |
| Glycyrrhetinic acid binds to the conserved P-loop region and interferes with the interaction of RAS-effector proteins Acta Pharmaceutica Sinica B (2018) doi |
| Limonoids from seeds of Azadirachta indica A. Juss. and their cytotoxic activity Acta Pharmaceutica Sinica B (2018) doi |
| Computational analysis of ligand–receptor interactions in wild-type and mutant erythropoietin complexes Advances and Applications in Bioinformatics and Chemistry : AABC 11 (2018) 1-8 doi |
| Prodrugs, phospholipids and vesicular delivery Advances in Colloid and Interface Science (2018) doi |
| A systematic review: Application of in silico models for antimalarial drug discovery African Journal of Pharmacy and Pharmacology 12 (13) (2018) 159-167 doi |
| Alterations at Arg76 of human connexin 46, a residue associated with cataract formation, cause loss of gap junction formation but preserve hemichannel function American Journal of Physiology-Cell Physiology (2018) doi |
| Investigations on the Interface of Nucleic Acid Aptamers and Binding Targets Analyst (2018) doi |
| Development of a selective and highly sensitive fluorescence assay for nucleoside triphosphate diphosphohydrolase1 (NTPDase1, CD39) Analyst (2018) doi |
| Affinity resins as new tools for identifying target proteins of ascorbic acid Analyst (2018) doi |
| Phenanthroline-linked berberine dimer and fluorophore-tagged DNA conjugate for the selective detection of microRNA-185: Experimental and molecular docking studies Analytica Chimica Acta (2018) doi |
| Bioactivity-guided cut countercurrent chromatography for isolation of lysine-specific demethylase 1 inhibitors from Scutellaria baicalensis Georgi Analytica Chimica Acta (2018) doi |
| Identification of phenolic compounds in Eugenia uniflora leaves by FTICR MS in association with different ionization sources Analytical Methods (2018) doi |
| A novel homozygous missense variant in NECTIN4 (PVRL4) causing ectodermal dysplasia cutaneous syndactyly syndrome Annals of Human Genetics (2018) doi |
| Design, Synthesis, and Biological Evaluation of New Azole Derivatives as Potent Aromatase Inhibitors with Potential Effects against Breast Cancer Anti-Cancer Agents in Medicinal Chemistry 18 (2018) 1-1 doi |
| HIV-1 integrase inhibitors that are broadly effective against drug-resistant mutants Antimicrobial Agents and Chemotherapy (2018) doi |
| Dengue drug discovery: Progress, challenges and outlook Antiviral Research (2018) doi |
| Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP) Antiviral Research (2018) doi |
| Characteristics and molecular determinants of a highly selective and efficient glycyrrhizin-hydrolyzing β-glucuronidase from Staphylococcus pasteuri 3I10 Applied Microbiology and Biotechnology (2018) doi |
| Green Synthesis of new Trizole Based Heterocyclic Amino Acids Ligands and their Transition Metal Complexes. Characterization, Kinetics, Antimicrobial and Docking Studies Applied Organometallic Chemistry (2018) doi |
| Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes Applied Organometallic Chemistry (2018) e4310 doi |
| Synthesis, characterization, density functional theory, X-ray study, thermal stability, and biological and MOE relevance of metal complexes of griseofulvin Applied Organometallic Chemistry (2018) doi |
| Azo dye with nitrogen donor sets of atoms and its metal complexes: Synthesis, characterization, DFT, biological, anticancer and Molecular docking studies Applied Organometallic Chemistry 0 (0) (2018) doi |
| Synthesis, theoretical investigations, biocidal screening, DNA binding, in vitro cytotoxicity and molecular docking of novel Cu (II), Pd (II) and Ag (I) complexes of chlorobenzylidene Schiff base: Promising antibiotic and anticancer agents Applied Organometallic Chemistry (2018) doi |
| Novel and highly effective composites of silver and zinc oxide nanoparticles with some transition metal complexes against different microorganisms Arabian Journal of Chemistry (2018) doi |
| Stem cells are the most sensitive screening tool to identify toxicity of GATA4-targeted novel small-molecule compounds Archives of Toxicology (2018) doi |
| Identification of approved drugs as potent inhibitors of pregnane X receptor activation with differential receptor interaction profiles Archives of Toxicology (2018) doi |
| Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola BMC Bioinformatics 19 (14) (2018) 419 doi |
| KRas4B-PDE6δ complex stabilization by small molecules obtained by virtual screening affects Ras signaling in pancreatic cancer BMC Cancer 18 (1) (2018) 1299 doi |
| The small organic molecule C19 binds and strengthens the KRAS4b-PDEδ complex and inhibits growth of colorectal cancer cells in vitro and in vivo BMC Cancer 18 (1) (2018) 1056 doi |
| Human monoclonal antibodies isolated from a primary pneumococcal conjugate Vaccinee demonstrates the expansion of an antigen-driven Hypermutated memory B cell response BMC Infectious Diseases 18 (1) (2018) 613 doi |
| Identification of novel L2HGDH mutation in a large consanguineous Pakistani family- a case report BMC Medical Genetics 19 (1) (2018) 25 doi |
| Structure activity relationship (SAR) and quantitative structure activity relationship (QSAR) studies showed plant flavonoids as potential inhibitors of dengue NS2B-NS3 protease BMC Structural Biology 18 (1) (2018) 6 doi |
| Anti-Dengue, Cytotoxicity, Antifungal, and In Silico Study of the Newly Synthesized 3-O-Phospo--D-Glucopyranuronic Acid Compound BioMed Research International 2018 (2018) 5 doi |
| In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene BioMed Research International 2018 (2018) 11 doi |
| In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene BioMed Research International 2018 (2018) 11 doi |
| Enhanced acidic adaptation of Bacillus subtilis Ca-independent alpha-amylase by rational engineering of pKa values Biochemical Engineering Journal 139 (2018) 146-153 doi |
| Binding mode of AIF(370-394) peptide to CypA: insights from NMR, label-free and molecular docking studies Biochemical Journal (2018) doi |
| The critical role of porcine cytochrome P450 3A46 in the bioactivation of aflatoxin B1 Biochemical Pharmacology 156 (2018) 177-185 doi |
| Delineation of the functional properties and the mechanism of action of AA29504, an allosteric agonist and positive allosteric modulator of GABAA receptors Biochemical Pharmacology (2018) doi |
| Identification of a pyrrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening Biochemical Pharmacology (2018) doi |
| Protein structure and computational drug discovery Biochemical Society Transactions (2018) doi |
| Ascorbic acid as DNase I inhibitor in prevention of male infertility Biochemical and Biophysical Research Communications 498 (4) (2018) 1073-1077 doi |
| Acetylation of lysine residues in the recombinant nucleoprotein and VP40 matrix protein of Zaire Ebolavirus by eukaryotic histone acetyltransferases Biochemical and Biophysical Research Communications (2018) doi |
| Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα Biochemical and Biophysical Research Communications (2018) doi |
| Structural control of nonnative ligand binding in engineered mutants of phosphoenolpyruvate carboxykinase Biochemistry (2018) doi |
| Hydrogen bonding interactions at DNA terminus promote extension from methylguanine lesions by human extender DNA polymerase ζ Biochemistry (2018) doi |
| Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring Biochemistry (2018) doi |
| Identification of a water-coordinating HER2 inhibitor by virtual screening using similarity-based scoring Biochemistry (2018) doi |
| Benchmark analysis of native and artificial NAD+-dependent enzymes generated by a sequence based design method with or without phylogenetic data Biochemistry (2018) doi |
| Temperature and serine phosphorylation regulate glycerol-3-phosphate dehydrogenase in skeletal muscle of hibernating Richardson’s ground squirrels Biochemistry and Cell Biology (2018) doi |
| Computational strategy for visualizing structures and teaching biochemistry Biochemistry and Molecular Biology Education (2018) doi |
| Redox-tuning of oxidizing disulfide oxidoreductase generates a potent disulfide isomerase Biochimica et Biophysica Acta (BBA) (2018) doi |
| Human αS1-casein induces IL-8 secretion by binding to the ecto-domain of the TLR4/MD2 receptor complex Biochimica et Biophysica Acta (BBA) (2018) doi |
| Improved substrate specificity for D-galactose of L-arabinose isomerase for industrial application Biochimica et Biophysica Acta (BBA) (2018) doi |
| Interference of carbidopa and other catechols with reactions catalyzed by peroxidases Biochimica et Biophysica Acta (BBA) (2018) doi |
| Degradation of tropoelastin and skin elastin by neprilysin Biochimie 146 (2018) 73-78 doi |
| Effect of a C-end rule Modification on Antitumor Activity of Thymosin α1 Biochimie (2018) doi |
| G-quadruplex Virtual Drug Screening: A Review Biochimie (2018) doi |
| Caspase-3 Substrates for Noninvasive Pharmacodynamic Imaging of Apoptosis by PET/CT Bioconjugate Chemistry (2018) doi |
| The Size Matters? A Computational Tool to Design Bivalent Ligands Bioinformatics (2018) doi |
| Molecular screening and docking analysis of LMTK3 Bioinformation 14 (9) (2018) 499-503 |
| The First Pentacyclic Triterpenoid Gypsogenin Derivative Exhibiting Anti-ABL1 Kinase and Anti-Chronic Myelogenous Leukemia Activities Biological and Pharmaceutical Bulletin (2018) doi |
| Glutamine addiction activates polyglutamine-based nanocarriers delivering therapeutic siRNAs to orthotopic lung tumor mediated by glutamine transporter SLC1A5 Biomaterials 183 (2018) 77-92 doi |
| An innovative peptide with high affinity to GPC3 for hepatocellular carcinoma diagnosis Biomaterials Science (2018) doi |
| Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds Biomedicine & Pharmacotherapy 108 (2018) 670-678 doi |
| Synthesis and evaluation of thiazolidine-2,4-dione/benzazole derivatives as inhibitors of protein tyrosine phosphatase 1B (PTP-1B): Antihyperglycemic activity with molecular docking study Biomedicine & Pharmacotherapy 107 (2018) 1302-1310 doi |
| Synthesis and antinociceptive evaluation of bioisosteres and hybrids of naproxen, ibuprofen and paracetamol Biomedicine & Pharmacotherapy 101 (2018) 553-562 doi |
| Harzianoic acids A and B, new natural scaffolds with inhibitory effects against hepatitis C virus Bioorganic & Medicinal Chemistry (2018) doi |
| Evaluation of a non-prime site substituent and warheads combined with a decahydroisoquinolin scaffold as a SARS 3CL protease inhibitor Bioorganic & Medicinal Chemistry (2018) doi |
| In Silico, NMR and Pharmacological Evaluation of an Hydroxyoxindole Cholinesterase Inhibitor Bioorganic & Medicinal Chemistry (2018) doi |
| Lamellarin-inspired potent topoisomerase I inhibitors with the unprecedented benzo[g][1]benzopyrano[4,3-b]indol-6(13H)-one scaffold Bioorganic & Medicinal Chemistry (2018) doi |
| QSAR of 1,4-benzoxazin-3-one antimicrobials and their drug design perspectives Bioorganic & Medicinal Chemistry (2018) doi |
| Synthesis and biological evaluation of thielocin B1 analogues as protein–protein interaction inhibitors of PAC3 homodimer Bioorganic & Medicinal Chemistry (2018) doi |
| Design, synthesis and in vitro evaluation of stilbene derivatives as novel LSD1 inhibitors for AML therapy Bioorganic & Medicinal Chemistry (2018) doi |
| Flexibility of small molecular CD4 mimics as HIV entry inhibitors Bioorganic & Medicinal Chemistry (2018) doi |
| A novel 2,4-diaminopyrimidine derivative as selective inhibitor of protein kinase C theta prevents allograft rejection in a rat heart transplant model Bioorganic & Medicinal Chemistry (2018) doi |
| Discovery and development of substituted tyrosine derivatives as Bcl-2/Mcl-1 inhibitors Bioorganic & Medicinal Chemistry (2018) doi |
| Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies Bioorganic & Medicinal Chemistry (2018) doi |
| Nitric oxide donor-based FFA1 agonists: Design, synthesis and biological evaluation as potential anti-diabetic and anti-thrombotic agents Bioorganic & Medicinal Chemistry (2018) doi |
| Radiosynthesis and in vivo evaluation of a fluorine-18 labeled pyrazine based radioligand for PET imaging of the adenosine A2B receptor Bioorganic & Medicinal Chemistry (2018) doi |
| Synthesis, molecular modelling studies and biological evaluation of new oxoeoicosanoid receptor 1 agonists Bioorganic & Medicinal Chemistry (2018) doi |
| Design, synthesis and molecular modeling of new 4-phenylcoumarin derivatives as tubulin polymerization inhibitors targeting MCF-7 breast cancer cells Bioorganic & Medicinal Chemistry (2018) doi |
| Design, synthesis, molecular modelling and in vitro cytotoxicity analysis of novel carbamate derivatives as inhibitors of Monoacylglycerol lipase Bioorganic & Medicinal Chemistry (2018) doi |
| Discovery of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazoles as novel class of corticotropin releasing factor 1 receptor antagonists Bioorganic & Medicinal Chemistry (2018) doi |
| Design, synthesis and biological evaluation of anti-pancreatic cancer activity of plinabulin derivatives based on the co-crystal structure Bioorganic & Medicinal Chemistry (2018) doi |
| Design and synthesis of estrogen receptor ligands with a 4-heterocycle-4-phenylheptane skeleton Bioorganic & Medicinal Chemistry (2018) doi |
| Efficiency of newly prepared thiazole derivatives against some cutaneous fungi Bioorganic & Medicinal Chemistry (2018) doi |
| A combination of 19F NMR and surface plasmon resonance for site-specific hit selection and validation of fragment molecules that bind to the ATP-binding site of a kinase Bioorganic & Medicinal Chemistry (2018) doi |
| Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3Kδ inhibitor Bioorganic & Medicinal Chemistry (2018) doi |
| Design and synthesis of 1-(1-benzothiophen-7-yl)-1H-pyrazole, a novel series of G protein-coupled receptor 52 (GPR52) agonists Bioorganic & Medicinal Chemistry (2018) doi |
| Discovery and biological evaluation of novel pyrazolopyridine derivatives as potent and orally available PI3Kδ inhibitors Bioorganic & Medicinal Chemistry (2018) doi |
| Synthesis of 3-aza[4.4.3]propellanes with high σ1 receptor affinity Bioorganic & Medicinal Chemistry (2018) doi |
| Identification of PKMYT1 inhibitors by screening the GSK published protein kinase inhibitor set I and II Bioorganic & Medicinal Chemistry (2018) doi |
| Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents Bioorganic & Medicinal Chemistry (2018) doi |
| Targeting RORs nuclear receptors by novel synthetic steroidal inverse agonists for autoimmune disorders Bioorganic & Medicinal Chemistry (2018) doi |
| Structure based drug design and in vitro metabolism study: discovery of N-(4-methylthiophenyl)-N,2-dimethyl-cyclopenta[d]pyrimidine as a potent microtubule targeting agent Bioorganic & Medicinal Chemistry (2018) doi |
| Structure–activity relationships of succinimidyl-Cys-C(O)-Glu derivatives with different near-infrared fluorophores as optical imaging probes for prostate-specific membrane antigen Bioorganic & Medicinal Chemistry (2018) doi |
| Novel human adenosine receptor antagonists based on the 7-amino-thiazolo[5,4-d]pyrimidine scaffold. Structural investigations at the 2-, 5- and 7- positions to enhance affinity and tune selectivity Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Decreasing the CYP2D6 contribution to metabolism of a CK1ε inhibitor Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit Bioorganic & Medicinal Chemistry Letters 28 (17) (2018) 2939-2944 doi |
| Quantitative structure–activity relationship analysis using deep learning based on a novel molecular image input technique Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Discovery of novel spiro[chromane-2,4’-piperidine] derivatives as potent and orally bioavailable G-protein-coupled receptor 119 agonists Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Design, Synthesis and Preclinical Evaluation of 5-Methyl-N4-aryl-furo[2,3-d]pyrimidines as Single Agents with Combination Chemotherapy Potential Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Development of novel pyridazinone-based adenosine receptor ligands Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Optimization of Dipeptidic Inhibitors of Cathepsin L for Improved Toxoplasma gondii Selectivity and CNS Permeability Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Discovery and validation of 2-styryl substituted benzoxazin-4-ones as a novel scaffold for rhomboid protease inhibitors Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1 Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Synthesis of C-ring-modified blebbistatin derivatives and evaluation of their myosin II ATPase inhibitory potency Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Discovery of Selective 2,4-Diaminoquinazoline Toll-like Receptor 7 (TLR 7) Agonists Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Utilizing a Structure-Based Docking Approach to Develop Potent G Protein-Coupled Receptor Kinase (GRK) 2 and 5 Inhibitors Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Discovery of a Novel Potent GPR40 Full Agonist Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity Bioorganic & Medicinal Chemistry Letters (2018) doi |
| Plants as sources of natural and recombinant anti-cancer agents Biotechnology Advances (2018) doi |
| Extracting functional groups of ALLINI to design derivatives of FDA-approved drugs: Inhibition of HIV-1 integrase Biotechnology and Applied Biochemistry (2018) doi |
| Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power Briefings in Bioinformatics (2018) doi |
| UTILITY OF AMINO ACID COUPLED 1,2,4-TRIAZOLES IN ORGANIC SYNTHESIS: Bulletin of the Chemical Society of Ethiopia 32 (2018) 559-570 doi |
| Pharmacometabolomics Informs About Pharmacokinetic Profile of Methylphenidate CPT: Pharmacometrics & Systems Pharmacology 7 (8) (2018) 525-533 doi |
| Serotonin as a Drug Receptor for Li+: A Computational Study Canadian Journal of Chemistry (2018) doi |
| Selectively targeting the dimerization interface of human androgen receptor with small-molecules to treat castration-resistant prostate cancer Cancer Letters 437 (2018) 35-43 doi |
| RATIONAL DESIGN AND DEVELOPMENT OF A PEPTIDE INHIBITOR FOR THE PD-1/PD-L1 INTERACTION Cancer Letters (2018) doi |
| Enzymatic synthesis of non-natural trisaccharides and galactosides; Insights of their interaction with galectins as a function of their structure Carbohydrate Research (2018) doi |
| Chemistry-First Approach for Nomination of Personalized Treatment in Lung Cancer Cell (2018) doi |
| Identification of Chemotype Agonists for Human Resolvin D1 Receptor DRV1 with Pro-Resolving Functions Cell Chemical Biology (2018) doi |
| Combining Mutational Signatures, Clonal Fitness, and Drug Affinity to Define Drug-Specific Resistance Mutations in Cancer Cell Chemical Biology (2018) doi |
| Unmasking Fucosylation: from Cell Adhesion to Immune System Regulation and Diseases Cell Chemical Biology (2018) doi |
| The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD) Cell Communication and Signaling 16 (1) (2018) 25 doi |
| Synthesis and Biological Evaluation of Novel Triple-Modified Colchicine Derivatives as Potent Tubulin-Targeting Anticancer Agents Cells 7 (11) (2018) doi |
| Acetylation is the most abundant actin modification in Entamoeba histolytica, and modifications of actin's amino-terminal domain change cytoskeleton activities Cellular Microbiology (2018) doi |
| Exposure of helices α4-α5 is required for insecticidal activity of Cry2Ab by promoting assembly of a pre-pore oligomeric structure Cellular Microbiology (2018) e12827 doi |
| 6- and 8-Prenylnaringenin, Novel Natural Histone Deacetylase Inhibitors Found in Hops, Exert Antitumor Activity on Melanoma Cells Cellular Physiology and Biochemistry 51 (2) (2018) 543-556 doi |
| Riligustilide Attenuated Renal Injury by the Blockade of Renin Cellular Physiology and Biochemistry 50 (2) (2018) 654-667 doi |
| Design, synthesis and evaluation of genipin derivatives for the treatment of Alzheimer's Disease Chem Biol Drug Des. (2018) doi |
| Analysis of physicochemical properties of drugs included in Chem-Bio Informatics Journal 18 (2018) 1-9 |
| Structural Characterization of the Interaction of the Fibroblast Growth Factor Receptor with a Small Molecule Allosteric Inhibitor Chem. Eur. J. (2018) doi |
| Synthesis and Evaluation of Fuligocandin B Derivatives with Activity for Overcoming TRAIL Resistance Chem. Pharm. Bull. 66 (2018) 810-817 |
| Improving metabolic stability with deuterium: The discovery of HWL‐066, a potent and long‐acting free fatty acid receptor 1 agonists Chemical Biology & Drug Design (2018) doi |
| 3D‐quantitative structure‐activity relationship study for the design of novel enterovirus A71 3C protease inhibitors Chemical Biology & Drug Design (2018) doi |
| Homology Modeling in Drug Discovery: Overview, Current Applications and Future Perspectives Chemical Biology & Drug Design (2018) doi |
| Design and Synthesis of 2-Phenyl Benzimidazole Derivatives as VEGFR-2 Inhibitors with Anti-Breast Cancer Activity Chemical Biology & Drug Design (2018) doi |
| Chiral separation of diastereomers of the cyclic nonapeptides vasopressin and desmopressin by uniform field ion mobility mass spectrometry Chemical Communications (2018) doi |
| Novel functionalized thiosemicarbazone ligands and their Pd(II) complexes: synthesis, characterization, antibacterial and cytotoxic activities Chemical Papers (2018) doi |
| Molecular dynamics on laccase from Trametes versicolor to examine thermal stability induced by salt bridges Chemical Physics (2018) doi |
| Synthesis, in vitro coagulation activities and molecular docking studies on three L-histidine amide derivatives Chemical Research in Chinese Universities (2018) doi |
| Structural and Metal Ion Effects on Human Topoisomerase IIα Inhibition by α-(N)-Heterocyclic Thiosemicarbazones Chemical Research in Toxicology (2018) doi |
| Cytochrome P450 1A1, 2C9, 2C19, and 3A4 polymorphisms account for inter-individual variability of toxicological drug metabolism in cynomolgus macaques Chemical Research in Toxicology (2018) doi |
| Structure–activity relationships and docking studies of hydroxychavicol and its analogs as xanthine oxidase inhibitors Chemical and Pharmaceutical Bulletin (2018) doi |
| Synthesis, Biological Evaluation, and Molecular Docking of Novel Thiazoles and [1,3,4]Thiadiazoles Incorporating Sulfonamide Group as DHFR Inhibitors Chemistry & Biodiversity (2018) doi |
| HIV-1 entry inhibitors: A review of experimental and computational studies Chemistry & Biodiversity (2018) doi |
| Novel amphiphilic pyridinium ionic liquids-supported Schiff bases: ultrasound assisted synthesis, molecular docking and anticancer evaluation Chemistry Central Journal 12 (1) (2018) 118 doi |
| Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures Chemistry Central Journal 12 (1) (2018) 29 doi |
| Dynamic Core-Shell Bioconjugates for Targeted Protein Delivery & Release Chemistry – An Asian Journal (2018) doi |
| Expanding the Alkaline Phosphatase Inhibition, Cytotoxic and Proapoptotic Profile of Biscoumarin-Iminothiazole and Coumarin-Triazolothiadiazine Conjugates ChemistrySelect 3 (47) (2018) 13377-13386 doi |
| Synthesis of New Heteroaryl α‐Aminophosphonates and Evaluation of Their Cytotoxicity against Human Breast Cancer MCF‐7 Cell Lines ChemistrySelect 3 (23) (2018) 6479-6487 doi |
| Discovery of Trypanocidal Bioactive Leads by Docking Study, Molecular Dynamic Simulation and In Vivo Screening ChemistrySelect 3 (8) (2018) 2386-2389 doi |
| Synthesis, Antibacterial Activity and Molecular Docking of Substituted Naphthyridines as Potential DNA Gyrase Inhibitors ChemistrySelect 3 (9) (2018) 2604-2612 doi |
| Characterizing the binding interactions of PFOA and PFOS with catalase at the molecular level Chemosphere 203 (2018) 360-367 doi |
| Functional recognition of structure-diverse odor molecules in drinking water based on QSOR study Chemosphere (2018) doi |
| Drinking water disinfection byproduct iodoacetic acid interacts with catalase and induces cytotoxicity in mouse primary hepatocytes Chemosphere (2018) doi |
| In silico approach in reveal traditional medicine plants pharmacological material basis Chinese Medicine 13 (1) (2018) 33 doi |
| Abstract 14438: The Influences of CaMKII Phosphorylation on the Combination of Calmodulin With Cav1.2 Channel and Molecular Docking Analysis on the Key Binding Amino Acids Circulation 138 (2018) doi |
| Abstract 14455: The Lobe-Specificity and Key Amino Acids of Calmodulin That Binds to IQ Fragment of Cav1.2 Channel Circulation 138 (2018) doi |
| A B3GALT6 variant in patient originally described as Al-Gazali syndrome and implicating the ER quality control in the mechanism of some β3GalT6-pathy mutations Clinical Genetics (2018) doi |
| Potential roles of inorganic phosphate on the progression of initially bound glucopyranose toward the nonenzymatic glycation of human hemoglobin: mechanistic diversity and impacts on site selectivity Cogent Biology (2018) doi |
| In-silico studies of isolated phytoalkaloid against Lipoxygenase: study based on possible correlation Combinatorial Chemistry & High Throughput Screening 21 (2018) 1-1 doi |
| Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators Communications Chemistry 1 (1) (2018) 68 doi |
| Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity Communications Chemistry 1 (1) (2018) 44 doi |
| Quinoline containing chalcone derivatives as cholinesterase inhibitors and their in silico modeling studies Computational Biology and Chemistry (2018) doi |
| Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors Computational Biology and Chemistry (2018) doi |
| Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors Computational Biology and Chemistry (2018) doi |
| Pathogens constancy, Harbinger of Nosocomial Infection Cum Identification of Resistant Genes and Drug Designing Computational Biology and Chemistry (2018) doi |
| Molecular Modeling of Potential Dual Inhibitors of HIV Reverse Transcriptase and Integrase Computational Molecular Bioscience 8 (1) (2018) 41 doi |
| Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery Computational and Structural Biotechnology Journal (2018) doi |
| Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase Computational and Structural Biotechnology Journal (2018) doi |
| Insight into novel clinical mutants of RpsA-S324F, E325K, and G341R of Mycobacterium tuberculosis associated with pyrazinamide resistance Computational and Structural Biotechnology Journal (2018) doi |
| The physicochemical properties and tyrosinase inhibitory activity of ectoine and its analogues: A theoretical study Computational and Theoretical Chemistry 1130 (2018) 6-14 doi |
| Rational Solvent Selection for Pharmaceutical Impurity Purge Crystal Growth & Design (2018) doi |
| Identification of phenolic compounds from nettle as new candidate inhibitors of main enzymes responsible on type-II diabetes Current Drug Discovery Technologies (2018) doi |
| Molecular Modeling Interaction Between Enzyme Diabetes Type 2 Dipeptidyl- Peptidase (DPP-4) and Main Compound of Cinnamon Current Enzyme Inhibition 14 (1) (2018) 61-66 doi |
| Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation Current Enzyme Inhibition 14 (2) (2018) 104-113 doi |
| Pharmacological and Therapeutic potential of Nitidine, a plant alkaloid Current drug metabolism (2018) doi |
| Complete On/Off Responsive ParaCEST MRI Contrast Agents for Copper and Zinc Dalton Transactions (2018) doi |
| Quantitative Structure Activity Relationship Study of Naphthoquinone Analogs as Possible DNA Topoisomerase Inhibitors Der Pharma Chemica 10 (10) (2018) 100-109 |
| Inhibition of sialidase activity as a therapeutic approach Drug Design, Development and Therapy 12 (2018) 3431-3437 doi |
| Synthesis, in vivo and in silico evaluation of novel 2,3-dihydroquinazolin-4(1H)-one derivatives as potential anticonvulsant agents Drug Development Research (2018) doi |
| Selection of protein conformations for structure-based polypharmacology studies Drug Discovery Today (2018) doi |
| DESIGN, SYNTHESIS, CHARACTERIZATION AND COMPUTATIONAL DOCKING STUDIES OF NOVEL SULFONAMIDE DERIVATIVES EXCLI Journal 17 (2018) 169-180 doi |
| Broadly neutralizing monoclonal antibodies against human adenovirus types 55, 14p, 7, and 11 generated with recombinant type 11 fiber knob Emerging Microbes & Infections 7 (1) (2018) 206 doi |
| Structure-dependent activity of polybrominated diphenyl ethers and their hydroxylated metabolites on estrogen related receptor γ: in vitro and in silico study Environmental Science & Technology (2018) doi |
| Regulation on the toxicity of microcystin-LR target to protein phosphatase 1 by biotransformation pathway: effectiveness and mechanism Environmental Science and Pollution Research (2018) doi |
| Probing the toxic mechanism of bisphenol A with acid phosphatase at the molecular level Environmental Science and Pollution Research (2018) doi |
| Insights into the effect and interaction mechanism of bisphenol S on lipids hydrolysis in sludge through multi-spectra, thermodynamics, and molecule docking analysis Environmental Science and Pollution Research (2018) doi |
| Ion mobility-mass spectrometry analysis of diarylquinoline diastereomers: Drugs used for tuberculosis treatment European Journal of Mass Spectrometry (2018) doi |
| Synthesis of novel deazapurine analogues bearing a 1H‐pyrazolo[3,4‐b]pyridin‐3(2H)‐one core and their biological activity European Journal of Organic Chemistry (2018) doi |
| The use of molecular descriptors in the development of co-amorphous formulations European Journal of Pharmaceutical Sciences 119 (2018) 31-38 doi |
| Evaluation of novel pyrrolopyrimidine derivatives as antiviral against gastroenteric viral infections European Journal of Pharmaceutical Sciences (2018) doi |
| Critical comparison of shake-flask, potentiometric and chromatographic methods for lipophilicity evaluation (log Po/w) of neutral, acidic, basic, amphoteric, and zwitterionic drugs European Journal of Pharmaceutical Sciences (2018) doi |
| Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein European Journal of Pharmaceutical Sciences (2018) doi |
| Dual conformation of the ligand induces the partial agonistic activity of retinoid X receptor α (RXRα) FEBS Letters (2018) doi |
| The flavonoid baicalin improves glucose metabolism by targeting the PH domain of AKT and activating AKT/GSK3β phosphorylation FEBS Letters (2018) doi |
| SYNTHESIS, ANTIMICROBIAL AND α-GLUCOSIDASE INHIBITORY Farmacia 66 (4) (2018) 708-717 doi |
| Inhibition of aldose reductase activity by Cannabis sativa chemotypes extracts with high content of cannabidiol or cannabigerol Fitoterapia (2018) doi |
| Anti-inflammatory molecular mechanism of action of [small alpha]-Mangostin, the major xanthone from the pericarp of Garcinia mangostana; an in silico, in vitro and in vivo approach Food & Function (2018) doi |
| Inhibition of flavonoid glycosides from Lu'an GuaPian tea on [small alpha]-glucosidase and [small alpha]-amylase: molecular docking and interaction mechanism Food & Function (2018) doi |
| Triterpenoid Saponins from the Genus Camellia: structures, biological activities, molecular simulation for structure-activity relationship Food & Function (2018) doi |
| Roasting process improves the hypoglycemic effect of large-leaf yellow tea infusion by enhancing levels of the epimerized catechins that inhibit α-glucosidase Food & Function (2018) doi |
| Triterpenoid saponins from the genus Camellia: structures, biological activities, and molecular simulation for structure–activity relationship Food & Function 9 (6) (2018) 3069-3091 doi |
| The major glucosinolate hydrolysis product in rocket (Eruca sativa L.), sativin, is 1,3-thiazepane-2-thione: Elucidation of structure, bioactivity, and stability compared to other rocket isothiocyanates Food Chemistry 261 (2018) 57-65 doi |
| Characterization of binding interactions of anthraquinones and bovine β-lactoglobulin Food Chemistry (2018) doi |
| Silencing of Chemosensory Protein Gene NlugCSP8 by RNAi Induces Declining Behavioral Responses of Nilaparvata lugens Frontiers in Physiology 9 (2018) 379 |
| Delineation of the functional and structural properties of the glutathione transferase family from the plant pathogen Erwinia carotovora Functional & Integrative Genomics (2018) doi |
| Pharmacological modulation of CXCR4 cooperates with BET bromodomain inhibition in diffuse large B-cell lymphoma Haematologica (2018) doi |
| Ensemble Prediction of Synergistic Drug Combinations Incorporating Biological, Chemical, Pharmacological and Network Knowledge IEEE Journal of Biomedical and Health Informatics (2018) 1-1 doi |
| Assessment of Drug Binding Potential of Pockets in the NS2B/NS3 Dengue Virus Protein IOP Conference Series: Materials Science and Engineering 349 (1) (2018) 012021 doi |
| Molecular Docking Simulation of Neuraminidase Influenza A Subtype H1N1 with Potential Inhibitor of Disulfide Cyclic Peptide (DNY, NNY, LRL) IOP Conference Series: Materials Science and Engineering 349 (1) (2018) 012052 doi |
| Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction In Silico Pharmacology 6 (1) (2018) 12 doi |
| Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease In Silico Pharmacology 6 (1) (2018) 3 doi |
| In Vitro Anti-tumor Activity of Azulene Amide Derivatives In Vivo 32 (3) (2018) 479-486 |
| Carcinogenic Pesticide Control via Hijacking Endosymbiosis; The Paradigm of DSB-A from Wolbachia pipientis for the Management of Otiorhynchus singularis In Vivo 32 (5) (2018) 1051-1062 doi |
| LC–MS/MS-based chemometric analysis of phytochemical diversity in 13 Ficus spp. (Moraceae): Correlation to their in vitro antimicrobial and in silico quorum sensing inhibitory activities Industrial Crops and Products 126 (2018) 261-271 doi |
| Successive and Specific Detection of Hg2+ and I– by a DNA@MOF Biosensor: Experimental and Simulation Studies Inorganic Chemistry (2018) doi |
| Use of a Compact Tripodal Tris(bipyridine) Ligand to Stabilize a Single-Metal-Centered Chirality: Stereoselective Coordination of Iron(II) and Ruthenium(II) on a Semirigid Hexapeptide Macrocycle Inorganic Chemistry (2018) doi |
| Synchronous sensing of three conserved sequences of Zika virus by a DNAs@MOF hybrid: Experimental and molecular simulation studies† Inorganic Chemistry Frontiers (2018) doi |
| Insect venom phospholipases A1 and A2: Roles in the envenoming process and allergy Insect Biochemistry and Molecular Biology (2018) doi |
| Optimization of reverse chemical ecology method: false positive binding of Aenasius bambawalei odorant binding protein 1 caused by uncertain binding mechanism Insect Molecular Biology (2018) doi |
| Chemosensory protein used as target for screening behaviourally active compounds in rice pest Cnaphalocrocis medinalis (Lepidoptera: Pyralidae) Insect Molecular Biology (2018) doi |
| Inhibition of anammox activity by phenol: Suppression effect, community analysis and mechanism simulation International Biodeterioration & Biodegradation (2018) doi |
| Transcriptional analysis and molecular dynamics simulations reveal the mechanism of toxic metals removal and efflux pumps in Lysinibacillus sphaericus OT4b.31 International Biodeterioration & Biodegradation 127 (2018) 46-61 doi |
| Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni International Journal for Parasitology: Drugs and Drug Resistance (2018) doi |
| Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni International Journal for Parasitology: Drugs and Drug Resistance (2018) doi |
| A chemosensory protein MsepCSP5 involved in chemoreception of oriental armyworm Mythimna separata International Journal of Biological Sciences 14 (2018) 1935-1949 doi |
| SEARCHING OF FLAVONOID COMPOUNDS AS A NEW ANTIVIRAL FOR SUDAN EBOLAVIRUS GLYCOPROTEIN USING IN SILICO METHODS International Journal of GEOMATE 15 (2018) 78-84 doi |
| Synthesis, Structural Elucidation, and Evaluation of Antimicrobial Activity of International Journal of Medical Research and Health Sciences 7 (5) (2018) 117-127 |
| Susceptibility to serious skin and subcutaneous tissue disorders and skin tissue distribution of sodium-dependent glucose co-transporter type 2 (SGLT2) inhibitors International Journal of Medical Sciences 15 (9) (2018) 937-943 doi |
| Insights into the Influence of Specific Splicing Events on the Structural Organization of LRRK2 International Journal of Molecular Sciences 19 (9) (2018) doi |
| Complementary Quantitative Structure–Activity Relationship Models for the Antitrypanosomal Activity of Sesquiterpene Lactones International Journal of Molecular Sciences 19 (12) (2018) doi |
| Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics International Journal of Molecular Sciences 19 (9) (2018) doi |
| Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches International Journal of Molecular Sciences 19 (10) (2018) doi |
| Mycobacterium tuberculosis ClpC1 N-Terminal Domain Is Dispensable for Adaptor Protein-Dependent Allosteric Regulation International Journal of Molecular Sciences 19 (11) (2018) doi |
| Preparation of novel phospholipid-based sonocomplexes for improved intestinal permeability of rosuvastatin: in vitro characterization, dynamic simulation, Caco-2 cell line permeation and in vivo assessment studies International Journal of Pharmaceutics (2018) doi |
| Design and development of microemulsion systems of a new antineoplaston A10 analog for enhanced intravenous antitumor activity: In vitro characterization, molecular docking, 125I-radiolabeling and in vivo biodistribution studies International Journal of Pharmaceutics (2018) doi |
| Boosting Anti-Inflammatory Potency of Zafirlukast by Designed Polypharmacology J. Med. Chem. 61 (2018) 5758-5764 doi |
| From proteomics to discovery of first-in-class ST2 inhibitors active in vivo JCI Insight 3 (14) (2018) doi |
| In Silico Comparison of Synthetic and Natural Molecules Bindings with Acetylcholinesterase Enzyme using Molecular Docking Journal of Advances in Molecular Biology 2 (3) (2018) 17-26 |
| Preparation and characterization of butachlor/(2-hydroxypropyl)-β-cyclodextrin inclusion complex: improve soil mobility and herbicidal activity and decrease fish toxicity Journal of Agricultural and Food Chemistry (2018) doi |
| Enhanced 2-O-α-D-Glucopyranosyl-L-Ascorbic Acid Synthesis Through Iterative Saturation Mutagenesis of Acceptor Subsite Residues in Bacillus stearothermophilus NO2 Cyclodextrin Glycosyltransferase Journal of Agricultural and Food Chemistry (2018) doi |
| Structure-Based Virtual Screening, Compound Synthesis, and Bioassay for the Design of Chitinase Inhibitors Journal of Agricultural and Food Chemistry (2018) doi |
| QSAR, Molecular Docking and Dynamics Studies of Quinazoline Derivatives as Inhibitor of Phosphatidylinositol 3-Kinase Journal of Applied Pharmaceutical Science 8 (5) (2018) 1-9 doi |
| Design, synthesis, and biological evaluation of 2-(4-(methylsulfonyl) phenyl) indole derivatives with promising COX-2 inhibitory activity Journal of Applied Pharmaceutical Science 8 (11) (2018) 1-8 doi |
| Synthesis, In Vitro Antiproliferative Evaluation and Molecular Docking of New tetrazole-chalcone and tetrazole-pyrazoline Hybrids Journal of Applied Pharmaceutical Science 8 (5) (2018) 75-87 doi |
| Molecular modeling of 4-fluoropyrrolidine-2-carbonitrile and octahydrocyclopenta[b]pyrrole-2-carbonitrile as a dipeptidyl peptidase IV (DPP4) inhibitor Journal of Applied Pharmaceutical Science 8 (2018) 1-7 doi |
| Characterizing the noncovalent binding behavior of tartrazine to lysozyme: A combined spectroscopic and computational analysis Journal of Biochemical and Molecular Toxicology 0 (0) (2018) e22258 doi |
| A study on the interaction between cadmium and α-chymotrypsin and the underlying mechanisms Journal of Biochemical and Molecular Toxicology 0 (0) (2018) e22248 doi |
| Structural analyses of Arabidopsis thaliana legumain γ reveal the differential recognition and processing of proteolysis and ligation substrates Journal of Biological Chemistry (2018) doi |
| Influenza A virus nucleoprotein is acetylated by histone acetyltransferases, PCAF and GCN5 Journal of Biological Chemistry (2018) doi |
| A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for IL1B gene transcription Journal of Biological Chemistry (2018) doi |
| Receptor-interacting Ser/Thr kinase 1 (RIPK1) and myosin IIA–dependent ceramidosomes form membrane pores that mediate blebbing and necroptosis Journal of Biological Chemistry (2018) doi |
| A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for IL1B gene transcription Journal of Biological Chemistry (2018) doi |
| The rational design of affinity-attenuated OmCI for the purification of complement C5 Journal of Biological Chemistry 293 (36) (2018) 14112-14121 doi |
| Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors Journal of Biomolecular Structure and Dynamics (2018) 1-32 doi |
| A novel NIR fluorescent probe for monitoring COX-2 in inflammation and tumor Journal of Biophotonics (2018) doi |
| EGCG protects cardiomyocytes against hypoxia-reperfusion injury via inhibiting OMA1 activation Journal of Cell Science (2018) doi |
| In silico evidence of direct interaction between statins and β-amyloid Journal of Cellular Biochemistry (2018) doi |
| Synthesis and DNase I inhibitory properties of some 4-thiazolidinone derivatives Journal of Cellular Biochemistry (2018) doi |
| Benzimidazoles as novel deoxyribonuclease I inhibitors Journal of Cellular Biochemistry (2018) doi |
| Identification and validation of l-asparaginase as a potential metabolic target against Mycobacterium tuberculosis Journal of Cellular Biochemistry (2018) doi |
| Distinctive Inhibition of Alkaline Phosphatase Isozymes by thiazol-2-ylidene-Benzamide Derivatives: Functional insights into their Anticancer Role Journal of Cellular Biochemistry (2018) doi |
| Effects of interleukin-17A in nucleus pulposus cells and its small-molecule inhibitors for intervertebral disc disease Journal of Cellular and Molecular Medicine (2018) doi |
| Biomolecules Come Alive: A Computer-Based Laboratory Experiment for Chemistry Students Journal of Chemical Education (2018) doi |
| Synthesis, crystal structure and biological evaluation of novel 2-phenylthiazole derivatives as butyrylcholinesterase inhibitors Journal of Chemical Research 42 (7) (2018) 366-370 doi |
| Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models Journal of Chemical Theory and Computation (2018) doi |
| Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method Journal of Chemical Theory and Computation (2018) doi |
| ProPOSE: Direct exhaustive protein-protein docking with side chain flexibility Journal of Chemical Theory and Computation (2018) doi |
| Investigating the Impact of Aromatic Ring Substitutions on Selectivity for a Multimodal Anion Exchange Prototype Library Journal of Chromatography A (2018) doi |
| Magnetic molecularly imprinted polymer nanoparticles for simultaneous extraction and determination of 6-mercaptopurine and its active metabolite thioguanine in human plasma Journal of Chromatography A (2018) doi |
| QSRR modeling for the chromatographic retention behavior of some β-lactam antibiotics using forward and firefly variable selection algorithms coupled with multiple linear regression Journal of Chromatography A (2018) doi |
| Structure-Based Design and Application of a Nucleotide Coenzyme Mimetic Ligand: Application to the Affinity Purification of Nucleotide Dependent Enzymes Journal of Chromatography A (2018) doi |
| Microdialysis combined with RRLC–MS/MS for the pharmacokinetics of two major alkaloids of Bi qi capsule and the potential roles of P-gp and BCRP on their penetration Journal of Chromatography B (2018) doi |
| Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach Journal of Computational Chemistry 39 (32) (2018) 2679-2689 doi |
| Molecular docking of 11β-HSD1 with (1,2,4-triazole derivatives) Journal of Computational Chemistry & Molecular Modelling 2 (2018) 1-7 doi |
| Anticancer evaluation and molecular modeling of multi-targeted kinase inhibitors based pyrido[2,3-d]pyrimidine scaffold Journal of Enzyme Inhibition and Medicinal Chemistry 33 (1) (2018) 546-557 doi |
| Hepatoprotective Potential of Standardized Ficus Species in Intrahepatic Cholestasis Rat Model: Involvement of Nuclear Factor-κB, and Farnesoid X Receptor Signaling Pathways Journal of Ethnopharmacology (2018) doi |
| Neuritogenic effect of sea cucumber glucocerebrosides on NGF-induced PC12 cells via activation of the TrkA/CREB/BDNF signalling pathway Journal of Functional Foods 46 (2018) 175-184 doi |
| A pivotal peptide (Val-Ser-Glu-Glu) from duck egg white promotes calcium uptake and structure-activity relationship study Journal of Functional Foods 48 (2018) 448-456 doi |
| Prenylflavonoids sanggenon C and kuwanon G from mulberry (Morus alba L.) as potent broad-spectrum bacterial β-glucuronidase inhibitors: Biological evaluation and molecular docking studies Journal of Functional Foods 48 (2018) 210-219 doi |
| CALIX[4]ARENE UREA DERIVATIVES: THE PATHWAY FROM FUNDAMENTAL STUDIES TO THE SELECTIVE REMOVAL OF FLUORIDES AND PHOSPHATES FROM WATER Journal of Hazardous Materials (2018) doi |
| Effects of secondary carbon supplement on biofilm mediated biodegradation of naphthalene by mutated naphthalene 1, 2-dioxygenase encoded by Pseudomonas putida strain KD9 Journal of Hazardous Materials (2018) doi |
| Design, Synthesis, Molecular Modeling Study, and Antimicrobial Activity of Some Novel Pyrano[2,3-b]pyridine and Pyrrolo[2,3-b]pyrano[2.3-d]pyridine Derivatives Journal of Heterocyclic Chemistry (2018) doi |
| Convenient Synthesis of Some Novel Pyridazinone-Bearing Triazole Moieties Journal of Heterocyclic Chemistry (2018) doi |
| Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Pyrazolo[3,4-d]pyrimidines as Potential Telomerase Inhibitors Journal of Heterocyclic Chemistry (2018) doi |
| Synthesis, Molecular Docking, and Biological Evaluation of Some Novel Bis-heterocyclic Compounds Based N,N′-([1,1′-biphenyl]-4,4′-diyl)bis(2-cyanoacetamide) as Potential Anticancer Agents Journal of Heterocyclic Chemistry (2018) doi |
| Design, Synthesis, and Docking Studies of Novel Dimethyl Triazene Incorporated Thiazolyl Pyrazolines for Anticancer Activity Journal of Heterocyclic Chemistry 0 (0) (2018) doi |
| Design and Synthesis of Imidazo[1,2‐a]pyridines with Carboxamide Group Substitution and In silico Evaluation of their Interaction with a LuxR‐type Quorum Sensing Receptor Journal of Heterocyclic Chemistry (2018) doi |
| Engineering a self-sufficient Mycobacterium tuberculosis CYP130 by gene fusion with the reductase-domain of CYP102A1 from Bacillus megaterium Journal of Inorganic Biochemistry 180 (2018) 47-53 doi |
| Antioxidant activity and apoptotic induction as mechanisms of action of Withania somnifera (Ashwagandha) against a hepatocellular carcinoma cell line Journal of International Medical Research (2018) doi |
| Radioiodination and bioevaluation of rolipram as a tracer for brain imaging: In silico study, molecular modeling and gamma scintigraphy Journal of Labelled Compounds and Radiopharmaceuticals (2018) n/a-n/a doi |
| Spectroscopic and molecular docking studies of the binding of the angiotensin II receptor blockers (ARBs) azilsartan, eprosartan and olmesartan to bovine serum albumin Journal of Luminescence (2018) doi |
| APOBEC3B Nuclear Localization Requires two Distinct N-Terminal Domain Surfaces Journal of Molecular Biology (2018) doi |
| Targeting isoprenoid biosynthesis pathway in Staphylococcus lugdunensis: Comparative docking and simulation studies of conventional and allosteric sites Journal of Molecular Liquids 269 (2018) 426-440 doi |
| Molecular interactions of AL3818 (anlotinib) to human serum albumin as revealed by spectroscopic and molecular docking studies Journal of Molecular Liquids (2018) doi |
| Probing the binding of lomefloxacin to a calf thymus DNA-histone H1 complex by multi-spectroscopic and molecular modeling techniques Journal of Molecular Liquids 256 (2018) 127-138 doi |
| Novel ionic liquids incorporated pyridazinone-vanillyl motifs: Synthesis, characterization, pharmacological survey and molecular docking Journal of Molecular Liquids (2018) doi |
| In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment Journal of Molecular Modeling 24 (12) (2018) 337 doi |
| Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations Journal of Molecular Modeling 24 (8) (2018) 207 doi |
| Electrostatic recognition in substrate binding to serine proteases Journal of Molecular Recognition (2018) doi |
| Interactions of three bisphenol analogues with hemoglobin investigated by spectroscopy and molecular docking Journal of Molecular Recognition (2018) doi |
| The binding interaction between cadmium‐based, aqueous‐phase quantum dots with Candida rugosa lipase Journal of Molecular Recognition (2018) doi |
| Complex Structures of Monoglucosylrutin with ent-Gallocatechin-3-O-gallate and Epigallocatechin-3-O-gallate in Aqueous Solutions and the Mechanism of Color Change Induced by Complexation Journal of Natural Products (2018) doi |
| Rogersonins A and B, Imidazolone N-Oxide-Incorporating Indole Alkaloids from a verG Disruption Mutant of Clonostachys rogersoniana Journal of Natural Products (2018) doi |
| Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers Journal of Natural Products (2018) doi |
| Study on the Preparation and Antileukemic Activity of New Lipophilic 1-β-D-arabinofuranosylcytosine Derivatives Journal of Ocean University of China 17 (2) (2018) 385-391 doi |
| Ascidiacyclamides containing oxazoline and thiazole motifs assume square conformations and show high cytotoxicity Journal of Peptide Science (2018) doi |
| The stereodynamics of macrocyclic succinimide‐thioethers Journal of Peptide Science (2018) e3075 doi |
| Application of salting-out thin layer chromatography in computational prediction of minimum inhibitory concentration and blood-brain barrier penetration of some selected fluoroquinolones Journal of Pharmaceutical and Biomedical Analysis (2018) doi |
| Fluorometric detection of protein-ligand engagement: The case of phosphodiesterase5 Journal of Pharmaceutical and Biomedical Analysis 149 (2018) 335-342 |
| Multi-Analytical Strategy for Unassigned Peaks Using Physical/Mathematical Separation, Fragmental Rules and Retention Index Prediction: An Example of Sesquiterpene Metabolites Characterization in Cyperus rotundus Journal of Pharmaceutical and Biomedical Analysis (2018) doi |
| Tyrosine 450 in the Voltage- and Calcium-Gated Potassium Channel of Large Conductance Channel Pore-Forming (slo1) Subunit Mediates Cholesterol Protection against Alcohol-Induced Constriction of Cerebral Arteries Journal of Pharmacology and Experimental Therapeutics 367 (2) (2018) 234 doi |
| Potential deoxycytidine kinase inhibitory activity of amaryllidaceae alkaloids: An in silico approach Journal of Pharmacy And Bioallied Sciences 10 (3) (2018) 137-143 doi |
| Synthesis, theoretical, spectroscopic and electrochemical DNA binding investigations of 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin: Cancer cell line studies Journal of Photochemistry and Photobiology B: Biology 189 (2018) 104-118 |
| Regio- and stereoselective synthesis of new spirooxindoles via 1,3-dipolar cycloaddition reaction: Anticancer and molecular docking studies Journal of Photochemistry and Photobiology B: Biology 180 (2018) 98-108 doi |
| Regio- and stereoselective synthesis of new spirooxindoles via 1,3-dipolar cycloaddition reaction: Anticancer and molecular docking studies Journal of Photochemistry and Photobiology B: Biology (2018) doi |
| Species-Wide Genome Mining of Pseudomonas putida for Potential Secondary Metabolites and Drug-Like Natural Products Characterization Journal of Proteomics and Bioinformatics 11 (1) (2018) 1-7 doi |
| Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene)thiosemicarbazide Journal of Saudi Chemical Society (2018) doi |
| Impact of Intracellular Ionic Strength on Dimer Binding in the NF-kB Inducing Kinase Journal of Structural Biology (2018) doi |
| Insights on the molecular mechanism of anti-inflammatory effect of formula from Islamic traditional medicine: An in-silico study Journal of Traditional and Complementary Medicine (2018) doi |
| Peptide vaccine against chikungunya virus: immuno-informatics combined with molecular docking approach Journal of Translational Medicine 16 (1) (2018) 298 doi |
| Engineering of the Hepatitis C Virus Helicase for Enhanced Seroreactivity Journal of Virological Methods (2018) doi |
| Developing and evaluating inhibitors against the RNase H active site of HIV-1 RT Journal of Virology (2018) doi |
| Splicing-Dependent Subcellular Targeting of Borna Disease Virus Nucleoprotein Isoforms Journal of Virology (2018) doi |
| Targeting Semaphorin 3C in Prostate Cancer with Small Molecules Journal of the Endocrine Society (2018) doi |
| Computational explorations to gain insight into the structural features of TNF-α receptor I inhibitors Journal of the Iranian Chemical Society (2018) doi |
| Structural transition of lactoferrin upon interaction with estradiol as revealed by spectroscopic techniques: a molten globule state investigation Journal of the Iranian Chemical Society (2018) doi |
| Charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping Letters in Drug Design & Discovery 15 (9) (2018) 1002-1011 doi |
| 2-Indolinone Derivatives as Potent Urease Inhibitors Letters in Drug Design & Discovery 15 (8) (2018) 814-821 doi |
| Structure-Based Hybridization, Microwave Prompted Synthesis and Biological Evaluation of Novel 4-(2-Fluoro-4-Nitrophenyl)morpholine Derivatives Letters in Organic Chemistry 15 (11) (2018) 940-959 doi |
| Tilianin mediates neuroprotection against ischemic injury by attenuating CaMKII-dependent mitochondrion-mediated apoptosis and MAPK/NF-κB signaling Life Sciences (2018) doi |
| Molecular modeling studies of coruscanone (A) core nucleus as potential antifungal agents Life Sciences (2018) doi |
| Comparative molecular docking studies of EGCG with SHaPrP MOJ Drug Design Development & Therapy 2 (2018) 186-189 doi |
| Strain-transcending neutralization of malaria parasite by antibodies against Plasmodium falciparum enolase Malaria Journal 17 (1) (2018) 304 doi |
| Multigene Family of Pore-Forming Toxins from Sea Anemone Heteractis crispa Marine Drugs 16 (6) (2018) doi |
| Characterization of MK8(H2) from Rhodococcus sp. B7740 and Its Potential Antiglycation Capacity Measurements Marine Drugs 16 (10) (2018) doi |
| Seco-Tetracenomycins from the Marine-Derived Actinomycete Saccharothrix sp. 10-10 Marine Drugs 16 (10) (2018) doi |
| Electrochemically Enhanced Drug Delivery Using Polypyrrole Films Materials 11 (7) (2018) doi |
| Plerixafor and related macrocyclic amines are potential drug candidates in treatment of malaria by “filling the flap” region of plasmepsin enzymes Medical Hypotheses (2018) doi |
| Several effects of boron are induced by uncoupling steroid hormones from their transporters in blood Medical Hypotheses (2018) doi |
| Green synthesis, antileishmanial activity evaluation, and in silico studies of new amino acid-coupled 1,2,4-triazoles Medicinal Chemistry Research (2018) doi |
| The discovery of purine-based agents targeting triple-negative breast cancer and the αB-crystallin/VEGF protein–protein interaction Medicinal Chemistry Research (2018) doi |
| Cytotoxicity, apoptosis, and QSAR studies of phenothiazine derived methoxylated chalcones as anticancer drug candidates Medicinal Chemistry Research (2018) doi |
| Synthesis, mechanistic and synergy studies of diarylidenecyclohexanone derivatives as new antiplasmodial pharmacophores Medicinal Chemistry Research (2018) doi |
| Extraction method and anti-cancer evaluation of two lignans from Phyllanthus Niruri L Medicinal Chemistry Research (2018) doi |
| Synthesis, characterization, and bioactivity of new bisamidrazone derivatives as possible anticancer agents Medicinal Chemistry Research (2018) doi |
| Synthesis, characterization, computational and biological study of novel azabenzo[a]phenothiazine and azabenzo[b]phenoxazine heterocycles as potential antibiotic agent Medicinal Chemistry Research (2018) doi |
| Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies Medicinal Research Reviews (2018) doi |
| Design, Synthesis and Investigation of New Diphenyl Substituted Pyridazinone Derivatives as Both Cholinesterase and Aβ-Aggregation Inhibitors Medicinal chemistry (Shariqah (United Arab Emirates)) (2018) doi |
| Recent Progress of Basic Studies of Natural Products and Their Dental Application Medicines 6 (1) (2018) doi |
| Prevalence and ancestral origin of the c.1987delC GAA gene mutation causing Pompe disease in Central Mexico Meta Gene 15 (2018) 60-64 doi |
| Harnessing a P450 Fatty Acid Decarboxylase from Macrococcus caseolyticus for Microbial Biosynthesis of Odd Chain Terminal Alkenes Metabolic Engineering Communications (2018) doi |
| Methylselenol release as cytotoxic tool: A study of the mechanism of the activity achieved by two series of methylselenocarbamate derivatives Metallomics (2018) doi |
| A robust heterodimeric Fc platform engineered for efficient development of bispecific antibodies of multiple formats Methods (2018) doi |
| A novel cold-adapted esterase from Enterobacter cloacae: Characterization and improvement of its activity and thermostability via the site of Tyr193Cys Microbial Cell Factories 17 (1) (2018) 45 doi |
| Reverse vaccinology and subtractive genomics-based putative vaccine targets identification for Burkholderia pseudomallei Bp1651 Microbial Pathogenesis 125 (2018) 219-229 doi |
| Anti-proliferative potential of cyclotetrapeptides from Bacillus velezensis RA5401 and their molecular docking on G-Protein-Coupled Receptors Microbial Pathogenesis 123 (2018) 419-425 doi |
| Anti-hepatitis C virus activity and synergistic effect of Nymphaea alba extracts and bioactive constituents in liver infected cells. Microbial Pathogenesis (2018) doi |
| Circular exponential amplification of photoinduced electron transfer using hairpin probes, G-quadruplex DNAzyme and silver nanocluster-labeled DNA for ultrasensitive fluorometric determination of pathogenic bacteria Microchimica Acta 185 (3) (2018) 168 doi |
| One-Pot Three-Component Synthesis and Molecular Docking of Some Novel 2-Thiazolyl Pyridines as Potent Antimicrobial Agents Mini reviews in medicinal chemistry (2018) doi |
| Multi-spectroscopic studies on the interaction between traditional Chinese herb, helicid with pepsin Molecular Biology Reports (2018) doi |
| Understanding substrate specificity and enantioselectivity of carbonyl reductase from Candida parapsilosis ATCC 7330 (CpCR): Experimental and modeling studies Molecular Catalysis 460 (2018) 40-45 doi |
| The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA Molecular Cell (2018) doi |
| ADME properties evaluation in drug discovery: in silico prediction of blood–brain partitioning Molecular Diversity (2018) doi |
| Structure–activity relationship investigation of coumarin–chalcone hybrids with diverse side-chains as acetylcholinesterase and butyrylcholinesterase inhibitors Molecular Diversity (2018) doi |
| Synthesis, in vitro $$\alpha $$ α -glucosidase inhibitory activity, and in silico study of (E)-thiosemicarbazones and (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives Molecular Diversity (2018) doi |
| Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides Molecular Diversity (2018) doi |
| Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance Molecular Informatics (2018) doi |
| High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Novel Peptidomimetic Inhibitors against CDC7 Molecular Informatics (2018) doi |
| Docking of Covalent Ligands: Challenges and Approaches Molecular Informatics (2018) doi |
| Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer Molecular Informatics (2018) doi |
| Ivermectin as an inhibitor of cancer stem‑like cells Molecular Medicine Reports 17 (2) (2018) 3397-3403 doi |
| Capturing antibacterial natural products with in silico techniques Molecular Medicine Reports (2018) doi |
| Physiological Concentration of Prostaglandin E2 Exerts Anti-inflammatory Effects by Inhibiting Microglial Production of Superoxide Through a Novel Pathway Molecular Neurobiology (2018) doi |
| Morin Exerts Anti-Arthritic Effects by Attenuating Synovial Angiogenesis Via Activation of Peroxisome Proliferator Activated Receptor γ Molecular Nutrition & Food Research (2018) doi |
| Trehalose Limits Fragment Antibody Aggregation and Influences Charge Variant Formation in Spray Dried Formulations at Elevated Temperatures Molecular Pharmaceutics (2018) doi |
| Developability assessment of engineered monoclonal antibody variants with a complex self-association behavior using complementary analytical and in silico tools Molecular Pharmaceutics (2018) doi |
| In silico, in vitro and in vivo evaluation of new candidates for alpha-synuclein PET imaging Molecular Pharmaceutics (2018) doi |
| Statistical Models Are Able to Predict Ionic Liquid Viscosity Across a Wide Range of Chemical Functionalities and Experimental Conditions Molecular Systems Design & Engineering (2018) doi |
| Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions Molecular Systems Design & Engineering 3 (1) (2018) 253-263 doi |
| Unified D-α-Tocopherol 5-Fu/SAHA bioconjugates self-assemble as complex nanodrug for optimized combination therapy Nanomedicine 13 (11) (2018) 1285-1301 doi |
| Investigation of HSA as a biocompatible coating material for Arsenic Trioxide Nanoparticles Nanoscale (2018) doi |
| Synthesis, Urease Inhibition and Molecular Modelling Studies of Novel Derivatives of the Naturally Occurring β-Amyrenone Natural Products and Bioprospecting (2018) doi |
| Tryptophan 32 mediates SOD1 toxicity in a in vivo motor neuron model of ALS and is a promising target for small molecule therapeutics Neurobiology of Disease (2018) doi |
| Bumepamine, a brain-permeant benzylamine derivative of bumetanide, does not inhibit NKCC1 but is more potent to enhance phenobarbital’s anti-seizure efficacy Neuropharmacology (2018) doi |
| Comprehensive Insights into Interaction Mechanism between Perfluorodecanoic Acid and Human Serum Albumin New Journal of Chemistry (2018) doi |
| Synthesis, structural characterization, biological evaluation and molecular docking studies of new platinum(II) complexes bearing isocyanides New Journal of Chemistry (2018) doi |
| Structural accommodations accompanying splicing of a group II intron RNP Nucleic Acids Research (2018) doi |
| Coupling the core of the anticancer drug etoposide to an oligonucleotide induces topoisomerase II-mediated cleavage at specific DNA sequences Nucleic Acids Research (2018) gky072-gky072 doi |
| Design, synthesis, molecular docking and anti-hepatocellular carcinoma evaluation of novel acyclic pyridine thioglycosides Nucleosides, Nucleotides and Nucleic Acids (2018) doi |
| Identification of MMP9 as a novel key gene in mantle cell lymphoma based on bioinformatic analysis and design of cyclic peptides as MMP9 inhibitors based on molecular docking Oncology Reports 40 (2018) 2515-2524 doi |
| BAG3 promotes tumour cell proliferation by regulating EGFR signal transduction pathways in triple negative breast cancer Oncotarget 9 (21) (2018) doi |
| Molecular analysis of the dual targeting of the epidermal growth factor receptor and the O(6)-methylguanine-DNA methyltransferase with a double arm hybrid molecule Oncotarget 9 (80) (2018) 35041-35055 doi |
| DGC-specific RHOA mutations maintained cancer cell survival and promoted cell migration via ROCK inactivation Oncotarget 9 (33) (2018) 23198–23207 doi |
| Synthesis and biochemical evaluation of two novel N-hydroxyalkylated cyclosporin A analogs Organic & Biomolecular Chemistry (2018) doi |
| Bicyclic acetals: biological relevance, scaffold analysis, and applications in Diversity-Oriented Synthesis Organic & Biomolecular Chemistry (2018) doi |
| Design and synthesis of (aza)indolyl maleimide-based covalent inhibitors of glycogen synthase kinase 3[small beta] Organic & Biomolecular Chemistry (2018) doi |
| Specific protein-labeling and ligand-binding position analysis with amidopyrene probes as LDI MS tags Organic & Biomolecular Chemistry (2018) doi |
| Stereodivergent Synthesis of 5-Aminopipecolic Acids and Application in the Preparation of a Cyclic RGD Peptidomimetic as a Nanomolar [small alpha]V[small beta]3 Integrin Ligand Organic & Biomolecular Chemistry (2018) doi |
| Bioactive Polycyclic Polyprenylated Acylphloroglucinols from Hypericum perforatum Organic & Biomolecular Chemistry (2018) doi |
| In-silico Analysis of Phenyl Propanoic Acid Derivatives to Design Potent Peroxisome Proliferator-activated Receptor (PPAR) Dual Agonists for Type 2 Diabetes mellitus Therapy Oriental Journal of Chemistry 34 (3) (2018) doi |
| Identifying the Structural Requirements for Phenyl Propanoic Acid Derivatives to Design Potent PPAR Dual Agonists for Type 2 Diabetes Therapy Oriental Journal of Chemistry 34 (3) (2018) |
| Identification of Estrogen Receptor α Antagonists from Natural Products via In Vitro and In Silico Approaches Oxidative Medicine and Cellular Longevity 2018 (2018) 11 doi |
| A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs) PLOS Computational Biology 14 (11) (2018) e1006483 doi |
| Synthesis and Biological Activity of Analogs of the Antifungal Antibiotic UK-2A. I. Impact of picolinamide ring replacement Pest Management Science (2018) doi |
| In Silico Prediction of Diffusion Interaction Parameter (kD), a Key Indicator of Antibody Solution Behaviors Pharmaceutical Research 35 (10) (2018) 193 doi |
| Taribavirin and 5-Fluorouracil-Loaded Pegylated-Lipid Nanoparticle Synthesis, p38 Docking, and Antiproliferative Effects on MCF-7 Breast Cancer Pharmaceutical Research 35 (4) (2018) 76 doi |
| Light-Induced Covalent Buffer Adducts to Histidine in a Model Protein Pharmaceutical Research 35 (3) (2018) 67 doi |
| Palmatine ameliorated murine colitis by suppressing tryptophan metabolism and regulating gut microbiota Pharmacological Research (2018) doi |
| Synthesis of Novel Pyrrolopyrimidines Derivatives as CDK2 Inhibitors Pharmacophore 9 (5) (2018) 29-49 |
| Probing the Binding Mode and Unbinding Mechanism of LSD1 Inhibitors by Combined Computational Methods Physical Chemistry Chemical Physics (2018) doi |
| Dinardokanshones C–E, isonardoeudesmols A–D and nardoeudesmol D from Nardostachys jatamansi DC Phytochemistry 150 (2018) 50-59 doi |
| Biochemical characterization in Norway spruce (Picea abies) of SABATH methyltransferases that methylate phytohormones Phytochemistry 149 (2018) 146-154 doi |
| Seco-labdane diterpenoids from the leaves of Callicarpa nudiflora showing nitric oxide inhibitory activity Phytochemistry 149 (2018) 31-41 doi |
| Daphnane diterpenoids with nitric oxide inhibitory activities and interactions with iNOS from the leaves of Trigonostemon thyrsoideus Phytochemistry 147 (2018) 57-67 doi |
| Synthesis, Structures, DNA-binding and Anticancer Activities of Some Copper(I)-Phosphine Complexes Polyhedron (2018) doi |
| Ligand channel in pharmacologically stabilized rhodopsin Proceedings of the National Academy of Sciences (2018) doi |
| Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation Proceedings of the National Academy of Sciences (2018) doi |
| Cytotoxicity and antioxidant activity of Kamolonol acetate from Ferula pseudalliacea, and studying its interactions with calf thymus DNA (ct-DNA) and human serum albumin (HSA) by spectroscopic and molecular docking techniques Process Biochemistry (2018) doi |
| Rational optimization of a monoclonal antibody for simultaneous improvements in its solution properties and biological activity Protein Engineering, Design and Selection (2018) doi |
| Adnectin–drug conjugates for Glypican-3-specific delivery of a cytotoxic payload to tumors Protein Engineering, Design and Selection (2018) doi |
| Isotonic Concentrations of Excipients Control the Dimerization Rate of a Therapeutic Immunoglobulin G1 Antibody During Refrigerated Storage Based on Their Rank Order of Native-State Interaction Protein Science (2018) doi |
| Comparative Analysis of Nanobody Sequence and Structure Data Proteins (2018) doi |
| Structures of jacalin-related lectin PPL3 regulating pearl shell biomineralization Proteins: Structure, Function, and Bioinformatics (2018) doi |
| Computer-aided design of magnetic molecularly imprinted polymer nanoparticles for solid-phase extraction and determination of levetiracetam in human plasma RSC Advances 8 (26) (2018) 14280-14292 doi |
| Computational method for estimating progression saturation of analog series RSC Advances 8 (10) (2018) 5484-5492 doi |
| Screening of cytochrome P450 3A4 inhibitors via in silico and in vitro approaches RSC Advances 8 (61) (2018) 34783-34792 doi |
| Biological activity and interaction mechanism of the diketopiperazine derivatives as tubulin polymerization inhibitors RSC Advances 8 (2) (2018) 1055-1064 doi |
| Integrating data gap filling techniques: A case study predicting TEFs for neurotoxicity TEQs to facilitate the hazard assessment of polychlorinated biphenyls Regulatory Toxicology and Pharmacology (2018) doi |
| Palladium acetate-catalysed one-pot green synthesis of bis α-aminophosphonates Research on Chemical Intermediates (2018) doi |
| Characterization of the structural changes of human serum albumin upon interaction with single-walled and multi-walled carbon nanotubes: spectroscopic and molecular modeling approaches Research on Chemical Intermediates (2018) doi |
| Synthesis of nano-sized zeolite-Y functionalized with 5-amino-3-thiomethyl 1H-pyrazole-4-carbonitrile for effective Fe(III)-chelating strategy Research on Chemical Intermediates (2018) doi |
| Efficacies of Cabotegravir and Bictegravir against drug-resistant HIV-1 integrase mutants Retrovirology 15 (1) (2018) 37 doi |
| Synthesis of novel (E)-1-(2-(2-(4(dimethylamino) benzylidene) hydrazinyl)-4-methylthiazol-5-yl)ethanone derivatives as ecto-5′-nucleotidase inhibitors Royal Society Open Science 5 (9) (2018) doi |
| Synthesis, Antibacterial and Antileishmanial Activity, Cytotoxicity, and Molecular Docking of New Heteroleptic Copper(I) Complexes with Thiourea Ligands and Triphenylphosphine Russian Journal of General Chemistry 88 (3) (2018) 541-550 doi |
| Application of molecular docking and PSO–SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues SAR and QSAR in Environmental Research (2018) 1-18 doi |
| Mechanistic interaction study of 5,6-Dichloro-2-[2-(pyridin-2-yl)ethyl]isoindoline-1,3-dione with bovine serum albumin by spectroscopic and molecular docking approaches Saudi Pharmaceutical Journal (2018) doi |
| Streptavidin-conjugated gold nanoclusters as ultrasensitive fluorescent sensors for early diagnosis of HIV infection Science Advances 4 (11) (2018) doi |
| CCR5 adopts three homodimeric conformations that control cell surface delivery Science Signaling 11 (529) (2018) doi |
| Distinct control of PERIOD2 degradation and circadian rhythms by the oncoprotein and ubiquitin ligase MDM2 Science Signaling 11 (556) (2018) doi |
| A sensitive ratiometric fluorescence probe for chymotrypsin activity and inhibitor screening Sensors and Actuators B: Chemical (2018) doi |
| Acetylcholinesterase inhibitors from southern African plants: An overview of ethnobotanical, pharmacological potential and phytochemical research including and beyond Alzheimer's disease treatment South African Journal of Botany (2018) doi |
| Bioassay-guided isolation of urease inhibitors from Ferula narthex Bioss South African Journal of Botany (2018) doi |
| Biomolecular interactions of amphotericin B nanomicelles with serum albumins: A combined biophysical and molecular docking approach Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 205 (2018) 442-456 doi |
| Microbial cyclic β-(1 → 3),(1 → 6)-Glucans as potential drug carriers: Interaction studies between cyclic β-glucans isolated from Bradyrhizobium japonicum and betulinic acid Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018) doi |
| 3-Amino-5-pyridin-3-yl-1,2,4-triazole, a novel fluorescence probe for trace analysis of silymarin in bulk material, pharmaceutical dosage forms and human plasma: Further insights on reaction mechanism using computational molecular modeling and NMR spectroscopy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018) doi |
| Design, Synthesis and Antitumor Activity of Steroidal Pyridine Derivatives Based on Molecular Docking Steroids (2018) doi |
| Synthesis, pharmacological evaluation and docking studies of progesterone and testosterone derivatives as anticancer agents Steroids (2018) doi |
| Combining ligand-based and structure-based drug design approaches to study the structure-activity relationships of a β-carboline derivative series Structural Chemistry (2018) doi |
| Unconventional Rose Odorants: Serendipitous Discovery and Unique Olfactory Properties of 2,2-Bis(prenyl)-3-oxobutyronitrile and Its Derivatives Synthesis (2018) doi |
| QbD Approach by Computer Aided Design and Response Surface Methodology for Molecularly Imprinted Polymer Based on Magnetic Halloysite Nanotubes for Extraction of Norfloxacin from Real Samples Talanta (2018) doi |
| Rosellin A and B, two red diketopiperazine alkaloids from the mushroom Mycena rosella Tetrahedron (2018) doi |
| Alashinol H, an epoxylignan with an unusual six-membered cyclic hemiacetal from Syringa pinnatifolia Tetrahedron Letters (2018) doi |
| NK1R/5-HT1AR interaction is related to the regulation of melanogenesis The FASEB Journal (2018) fj.201700564RR doi |
| Direct SUMOylation of M1 muscarinic acetylcholine receptor increases its ligand-binding affinity and signal transduction The FASEB Journal (2018) doi |
| Identification of a high affinity binding site for abscisic acid on human lanthionine synthetase component C-like protein 2 The International Journal of Biochemistry & Cell Biology 97 (2018) 52-61 doi |
| The assembly mechanism of coiled-coil domains of the yeast cargo receptors Emp46p/47p and the mutational alteration of pH-dependency of complex formation The Journal of Biochemistry (2018) doi |
| Development of sugar chain-binding single-chain variable fragment antibody to adult T-cell leukemia cells using glyco-nanotechnology and phage display method The Journal of Biochemistry (2018) doi |
| Gain-of-function IKBKB mutation causes human combined immune deficiency The Journal of Experimental Medicine (2018) doi |
| The connexin26 human mutation N14K disrupts cytosolic intersubunit interactions and promotes channel opening The Journal of General Physiology (2018) doi |
| Tetrahydro-4H-(pyrrolo[3,4-d]isoxazol-3-yl)methanamine: a bicyclic diamino scaffold stabilizing parallel turn conformations The Journal of Organic Chemistry (2018) doi |
| DiCE: Diastereomeric in-silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment The Journal of Organic Chemistry (2018) doi |
| Testosterone Complex and Non-Steroidal Ligands of Human Aromatase The Journal of Steroid Biochemistry and Molecular Biology (2018) doi |
| Unexpected effects of propiconazole, tebuconazole and their mixture on the receptors CAR and PXR in human liver cells Toxicological Sciences (2018) doi |
| Kidney toxicity and response of selenium containing protein-glutathione peroxidase (Gpx3) to CdTe QDs on different levels Toxicological Sciences (2018) doi |
| Exploring the binding interaction between Copper Ions and Candida Rugosa Lipase Toxicology Research (2018) doi |
| Advancement and prospects of bioinformatics analysis for studying bioactive peptides from food-derived protein: sequence, structure, and functions TrAC Trends in Analytical Chemistry (2018) doi |
| Identifying Potential Ageing-Modulating Drugs In Silico Trends in Endocrinology & Metabolism (2018) doi |
| Predicting Binding Between Main Molecules of Iranian Oliveria decumbens and DPP-4 Tropical Journal of Natural Product Research 2 (2) (2018) 103-105 doi |
| Perspective on computational simulations of glycosaminoglycans Wiley Interdisciplinary Reviews: Computational Molecular Science (2018) e1388 doi |
| Computational structure‐based drug design: Predicting target flexibility Wiley Interdisciplinary Reviews: Computational Molecular Science (2018) e1367 doi |
| Regioselective hydroxylation of an antiarrhythmic drug, propafenone, mediated by rat liver cytochrome P450 2D2 differs from that catalyzed by human P450 2D6 Xenobiotica (2018) 1-26 doi |
| Selective agonist of TRPML2 reveals direct role in chemokine release from innate immune cells eLIFE 7 (2018) e39720 doi |
| Hydrogen/deuterium exchange mass spectrometry and computational modeling reveal a discontinuous epitope of an antibody/TL1A Interaction mAbs 10 (1) (2018) 95-103 doi |
| Homology modeling and structure-based design improve hydrophobic interaction chromatography behavior of integrin binding antibodies mAbs (2018) 1-11 doi |
| NadA3 Structures Reveal Undecad Coiled Coils and LOX1 Binding Regions Competed by Meningococcus B Vaccine-Elicited Human Antibodies mBio 9 (5) (2018) doi |
| Novel Inhibitors of T315I Mutant BCR-ABL1 Tyrosine Kinase for Chronic Myeloid Leukemia Disease Through Fragment-Based Drug Design Bioinformatics Research and Applications Springer International Publishing (2018) 185-190 doi |
| Screening of Sonic Hedgehog (Shh) Inhibitors in the Hedgehog Signaling Pathway from Traditional Chinese Medicine (TCM) Database Through Structure-Based Pharmacophore Design Bioinformatics Research and Applications Springer International Publishing (2018) 179-184 doi |
| SPECIFIC MODIFICATION OF ANTIBODY WITH IGG-BINDING PEPTIDE KAGOSHIMA UNIVERSITY (Kagoshima-shi, Kagoshima, JP) (2018) |
| MICROCAPSULES Givaudan, S.A. (Vernier, CH) (2018) |
| Computer-Aided Drug Design Studies in Food Chemistry Natural and Artificial Flavoring Agents and Food Dyes Academic Press (2018) 261-297 doi |
| CCR2 ANTAGONIST PEPTIDES UNIVERSITE PIERRE ET MARIE CURIE (Paris 6) (Paris, FR) (2018) |
| GPCR Homology Model Generation for Lead Optimization Computational Methods for GPCR Drug Discovery Springer New York (2018) 115-131 doi |
| LPA2 RECEPTOR-SPECIFIC BENZOIC ACID DERIVATIVES University of Tennessee Research Foundation (Memphis, TN, US) (2018) |
| COMPOUNDS AND ANTI-TUMOR NQO1 SUBSTRATES The Board of Trustees of the University of Illinois (Urbana, IL, US),The Board of Regents of the University of Texas System (Austin, TX, US) (2018) |
| Synthesis, crystal structure, molecular docking studies and bio-evaluation of some N4-benzyl-substituted isatin- 3-thiosemicarbazones as urease and glycation inhibitors Heterocyclic Communications 0 (2018) doi |
| ANTI-CS1 ANTIBODIES AND ANTIBODY DRUG CONJUGATES AbbVie Biotherapeutics Inc. (Redwood City, CA, US) (2018) |
| NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN THE STUDY OF PROTEIN-LIGAND INTERACTIONS PhD Thesis, University of Akron (2018) |
| Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives In Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives; (2018) doi |
| Applied Chemoinformatics: Achievements and Future Opportunities In Applied Chemoinformatics: Achievements and Future Opportunities; Wiley (2018) |
| Structure-Based Detection of Orthosteric and Allosteric Pockets at Protein–Protein Interfaces Computational Chemogenomics Springer New York (2018) 281-294 doi |
| PEPTIDE-CONTAINING LINKERS FOR ANTIBODY-DRUG CONJUGATES Mersana Therapeutics, Inc. (Cambridge, MA, US) (2018) |
| GUT BARRIER DYSFUNCTION TREATMENT AND PREVENTION ALBERT EINSTEIN COLLEGE OF MEDICINE, INC. (Bronx, NY, US) (2018) |
| RSV F Protein Mutants Pfizer Inc. (New York, NY, US) (2018) |
| Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery Rational Drug Design: Methods and Protocols Springer New York (2018) 195-215 doi |
| Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach Computational Toxicology: Methods and Protocols Springer New York (2018) 3-53 doi |
| Pyrido[2,3-d]pyrimidines as anticancer agents KING SAUD UNIVERSITY (Riyadh, SA) (2018) |
| Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond Methods in Pharmacology and Toxicology Humana Press (2018) doi |
| Benzimidazole – Schiff bases and their complexes: synthesis, anticancer activity and molecular modeling as Aurora kinase inhibitor Zeitschrift für Naturforschung C (2018) doi |
| SYSTEMS AND METHODS OF SELECTING COMPOUNDS WITH REDUCED RISK OF CARDIOTOXICITY USING CARDIAC SODIUM ION CHANNEL MODELS THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (Edmonton, CA) (2018) |
| Characterization of HIV-2 susceptibility to protease and entry PhD Thesis, Universidade de Lisboa (2018) |
| Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1 Rational Drug Design: Methods and Protocols Springer New York (2018) 347-370 doi |
| Computational Insights into Sulfur-Crosslinking Enzymatic Mechanisms PhD Thesis, University of Windsor (2018) |
| Resveratrol and Advancing Virtual Drug Discovery Resveratrol: State-of-the-Art Science and Health Applications WORLD SCIENTIFIC (2018) 275-308 doi |
| Chemoinformatics: Basic Concepts and Methods In Chemoinformatics: Basic Concepts and Methods; John Wiley & Sons (2018) |
| New Tetrazolopyridine-Acetohydrazide, Bis-3- PhD Thesis, Quaid-i-Azam University, Islamabad, Pakistan (2018) |
| Computational Methods to Discover Compounds for the Treatment of Chagas Disease Advances in Protein Chemistry and Structural Biology Academic Press (2018) doi |
| Synthesis, characterization, in-vitro antimicrobial properties, molecular docking and DFT studies of 3-{(E)-[(4,6-dimethylpyrimidin-2-yl)imino]methyl} naphthalen-2-ol and Heteroleptic Mn(II), Co(II), Ni(II) and Zn(II) complexes Open Chemistry 16 (2018) 184 doi |
| ANTI-CD3 ANTIBODIES, ANTI-CD123 ANTIBODIES AND BISPECIFIC ANTIBODIES SPECIFICALLY BINDING TO CD3 AND/OR CD123 SANOFI (Paris, FR) (2018) |
| Bayesian Optimization Recent Advances in Optimization and Modeling of Contemporary Problems INFORMS (2018) 255-278 doi |
| Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery Computational Methods for GPCR Drug Discovery Springer New York (2018) 375-394 doi |
| Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding Computational Methods for GPCR Drug Discovery Springer New York (2018) 335-343 doi |
| ANG-(1-7) AND DERIVATIVE OLIGOPEPTIDES FOR THE TREATMENT OF TRAUMATIC BRAIN INJURY AND OTHER COGNITIVE IMPAIRMENTS Arizona Board Of Regents On Behalf Of The University of Arizona (Tucson, AZ, US) (2018) |
| In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis Rational Drug Design: Methods and Protocols Springer New York (2018) 33-47 doi |
| Designing Effective Lead Molecules against Solid Tumors with Inadequate Treatment Options; The Efficacy Problem PhD Thesis, University of Eastern Finland (2018) |
| HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies University of Iowa Research Foundation (Iowa City, IA, US) (2018) |
| Chapter 1 Fullerens, Graphenes and Nanotubes William Andrew Publishing (2018) 1-29 doi |
| Methods for treating pain using antibodies to Kallidin and des-Arg10-Kallidin Sanofi (Paris, FR) (2018) |
| Discovery of cardioprotective isoxazole-amide compounds targeting the synergy of transcription factors GATA4 and NKX2-5 PhD Thesis, Universities of Oulu and Helsinki (2018) |
| Methods for Virtual Screening of GPCR Targets: Approaches and Challenges Computational Methods for GPCR Drug Discovery Springer New York (2018) 233-264 doi |
| NOVEL ANTI-BAFF ANTIBODIES Boehringer Ingelheim International GmbH (Ingelheim am Rhein, DE) (2018) |
| Binding agonist for treatment of neurological and other disorders GlaxoSmithKline Intellectual Property Development Limited (Middlesex, GB) (2018) |
| RELATING TO ORGANIC COMPOUNDS Givaudan, S.A. (Vernier, CH) (2018) |
| Substituted pyrazole derivatives KING SAUD UNIVERSITY (Riyadh, SA) (2018) |
| Synthetic Approaches towards Novel Isoform Selective PI3K Inhibitors and Their Biological Activities against Prostate Cancer Cells PhD Thesis, Clark Atlanta University (2018) |
| Fragment-Based Ligand Designing Computational Drug Discovery and Design Springer New York (2018) 123-144 doi |
| Targeted and untargeted analysis of organic contaminants from on-site sewage treatment facilities: Removal, fate and environmental impact PhD Thesis, Umeå University (2018) |
| Computer Aided Drug Discovery Tools and Pipelines for Small Molecule Targeted Inhibition of Topoisomerases I and II in Cancer PhD Thesis, University of British Columbia (2018) |
| Synthesis, Characterization and Potential Applications of Nitrogen Containing Compounds and Coordination Polymers PhD Thesis, Quaid-i-Azam University, Islamabad, Pakistan (2018) |
| 3D-QSAR/QSPR Based Surface- Dependent Modeling Approach Derived From Semi-Empirical Quantum Mechanical Calculations PhD Thesis, Friedrich-Alexander-Universität Erlangen-Nürnberg (2018) |
| Antibody Affinity Maturation by Computational Design Antibody Engineering: Methods and Protocols Springer New York (2018) 15-34 doi |
| Machine Learning: What, Why, and How? Bioinformatics: Sequences, Structures, Phylogeny Springer Singapore (2018) 359-374 doi |
| ANTI-TIGIT ANTIBODIES Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2018) |
| Computational Analysis of Solvent Inclusion in Docking Studies of Protein–Glycosaminoglycan Systems Computational Drug Discovery and Design Springer New York (2018) 445-454 doi |
| AGENTS THAT NEUTRALIZE IL-3 SIGNALLING AND USES THEREOF CSL Limited (Parkville, AU) (2018) |
| OPTIMAL SOYBEAN LOCI DOW AGROSCIENCES LLC (Indianapolis, IN, US) (2018) |
| Antibody Design and Humanization via In Silico Modeling Antibody Engineering: Methods and Protocols Springer New York (2018) 3-14 doi |
| Quantitative Structure-Activity Modelling of Toxic Compounds Nanotechnology, Food Security and Water Treatment Springer International Publishing (2018) 313-331 doi |
| Modelling Platinum(II) PhD Thesis, University of Cardiff (2018) |
| The Effect of Single Nucleotide Polymorphisms in Apolipoprotein(a) KIV Types 6-9 on Lipoprotein(a) Particle Assembly and Apolipoprotein(a) Secretion In Vitro PhD Thesis, University of Windsor (2018) |
| Antibodies to Plasminogen Activator Inhibitor-1 (PAI-1) and Uses Thereof Sanofi (Paris, FR) (2018) |
| Hybrid Model Identification and Discrimination with Practical Examples from the Chemical Industry Hybrid Modeling in Process Industries CRC Press (2018) 63 |
| PD-L1 ANTIBODY, ANTIGEN-BINDING FRAGMENT THEREOF AND MEDICAL APPLICATION THEREOF Suzhou Suncadia Biopharmaceuticals Co., Ltd. (Jiangsu, CN),Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Shanghai, CN) (2018) |
| Methods to Prepare and Employ Binding Site Models for Modulation of Phosphatase Activity and Selectivity Determination Allosta Pharmaceuticals (Winchester, MA, US) (2018) |
| Design of Novel Dual-Target Hits Against Malaria and Tuberculosis Using Computational Docking Humana Press (2018) 1-24 doi |
| RATIONAL DESIGN OF PEPTIDES BINDING TOWARDS HUMAN PD-L1 USING KNOB-SOCKET MODEL PhD Thesis, University of the Pacific (2018) |
| IMPROVEMENTS IN OR RELATING TO ENCAPSULATED PERFUME COMPOSITIONS GIVAUDAN SA (Vernier, CH) (2018) |
| Targeting HDAC6 with chemical modulators: catalytic inhibition and beyond PhD Thesis, University of Geneva (2018) doi |
| Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases Humana Press (2018) 1-32 doi |
| Computational Approaches in Multitarget Drug Discovery Computational Toxicology: Methods and Protocols Springer New York (2018) 327-345 doi |
| ENGINEERED POLYPEPTIDES Denali Therapeutics Inc. (South San Francisco, CA, US) (2018) |
| B7-H5, A Costimulatory Polypeptide Mayo Foundation for Medical Education and Research (Rochester, MN, US) (2018) |
| Development of a Chemoenzymatic (-)-Menthol Synthesis PhD Thesis, Universität Stuttgart (2018) |
| Drug target prediction using chem- and bioinformatics Physical Sciences Reviews (2018) doi |
| SERINE PROTEASES OF BACILLUS SPECIES DANISCO US INC. (PALO ALTO, CA, US) (2018) |
| Impact of Molecular Descriptors on Computational Models Computational Chemogenomics Springer New York (2018) 171-209 doi |
| Virtual Screening for Dual Hsp90/B-Raf Inhibitors Humana Press (2018) 1-11 doi |
| Molecular Modeling of Quinoline-Based Compounds as Potential Dual Inhibitors of Reverse Transcriptase and Integrase of HIV %J Computational Molecular Bioscience 8 (2018) 27 doi |
| Compositions and Methods for Treating Pathological Calcification and Ossification YALE UNIVERSITY (New Haven, CT, US) (2018) |
| Hybrid Modeling of Pharmaceutical Processes and Process Analytical Technologies Hybrid Modeling in Process Industries CRC Press (2018) 191 |
| A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity Rational Drug Design: Methods and Protocols Springer New York (2018) 165-175 doi |
| The Antiviral Potential of Host Protease Inhibitors Activation of Viruses by Host Proteases Springer International Publishing (2018) 279-325 doi |
| BISPECIFIC HETERODIMERIC FUSION PROTEINS CONTAINING IL-15 Xencor, Inc. (Monrovia, CA, US) (2018) |
| SELECTIVE FKBP51 LIGANDS FOR TREATMENT OF PSYCHIATRIC DISORDERS Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. (Munich, DE), (2018) |
| IL15/IL15Ralpha HETERODIMERIC Fc-FUSION PROTEINS Xencor, Inc. (Monrovia, CA, US) (2018) |
| Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method Computational Methods for GPCR Drug Discovery Springer New York (2018) 179-195 doi |
| Chapter Eleven Methods in Enzymology 601 Academic Press (2018) 243-273 doi |
| METHODS FOR TREATING PAIN USING ANTIBODIES TO KALLIDIN AND DES-ARG10-KALLIDIN Sanofi (Paris, FR) (2018) |
| Structural Investigation of Binding Events in PhD Thesis, University of Michigan (2018) |
| Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts Computational Methods for GPCR Drug Discovery Springer New York (2018) 159-177 doi |