2017
| Predictive compound accumulation rules yield a broad-spectrum antibiotic Nature 545 (7654) (2017) 299-304 doi |
| EBNA1-targeted probe for the imaging and growth inhibition of tumours associated with the Epstein–Barr virus Nature Biomedical Engineering 1 (2017) 0042 doi |
| Discovery and characterization of highly potent and selective allosteric USP7 inhibitors Nature Chemical Biology (2017) doi |
| Protein conformational flexibility modulates kinetics and thermodynamics of drug binding Nature Communications 8 (1) (2017) 2276 doi |
| Evolutionary action and structural basis of the allosteric switch controlling β2AR functional selectivity Nature Communications 8 (1) (2017) 2169 doi |
| Fbxo4-mediated degradation of Fxr1 suppresses tumorigenesis in head and neck squamous cell carcinoma Nature Communications 8 (1) (2017) 1534 doi |
| Tyrosine phosphorylation of the GARU E3 ubiquitin ligase promotes gibberellin signalling by preventing GID1 degradation Nature Communications 8 (1) (2017) 1004 doi |
| Molecular basis of human CD22 function and therapeutic targeting Nature Communications 8 (2017) 764 doi |
| Brigatinib combined with anti-EGFR antibody overcomes osimertinib resistance in EGFR-mutated non-small-cell lung cancer Nature Communications 8 (2017) 14768 doi |
| A broadly protective therapeutic antibody against influenza B virus with two mechanisms of action Nature Communications 8 (2017) 14234 doi |
| Structure-Based Design, Synthesis and in vivo Antinociceptive Effects of Selective A1 Adenosine Receptor Agonists# Journal of Medicinal Chemistry (2017) doi |
| Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity Journal of Medicinal Chemistry (2017) doi |
| Structure-based design and biological characterization of selective histone deacetylase 8 (HDAC8) inhibitors with anti-neuroblastoma activity Journal of Medicinal Chemistry (2017) doi |
| Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation Journal of Medicinal Chemistry (2017) doi |
| Pyrrolobenzodiazepine Dimer Antibody-Drug Conjugates: Synthesis and Evaluation of Non-Cleavable Drug-Linkers Journal of Medicinal Chemistry (2017) doi |
| Discovery of 3,5-Diphenyl-4-methyl-1,3-oxazolidin-2-ones as Novel, Potent and Orally Available Delta-5 desaturase (D5D) Inhibitors Journal of Medicinal Chemistry (2017) doi |
| Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1) Journal of Medicinal Chemistry (2017) doi |
| Structure-activity relationship, pharmacological characterization and molecular modeling of non-competitive inhibitors of the betaine/γ-aminobutyric acid transporter 1 (BGT1) Journal of Medicinal Chemistry (2017) doi |
| Click Chemistry-Mediated Synthesis of Selective Melanocortin Receptor-4 Agonists Journal of Medicinal Chemistry (2017) doi |
| Molecular recognition of agonists and antagonists by the nucleotide-activated G protein-coupled P2Y2 receptor Journal of Medicinal Chemistry (2017) doi |
| Rational Design Of Selective Adenine-Based Scaffolds For Inactivation Of Bacterial Histidine Kinases Journal of Medicinal Chemistry (2017) doi |
| Inhibition of calcium dependent protein kinase 1 (CDPK1) by pyrazolopyrimidine analogs decreases establishment and reoccurrence of central nervous system disease by Toxoplasma gondii Journal of Medicinal Chemistry (2017) doi |
| Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5 Journal of Medicinal Chemistry (2017) doi |
| The Discovery of Novel Antimalarial Aminoxadiazoles as a Promising Nonendoperoxide Scaffold Journal of Medicinal Chemistry (2017) doi |
| Synthesis and Evaluation of Diphenyl Conjugated Imidazole Derivatives as Potential Glutaminyl Cyclase Inhibitors for Treatment of Alzheimer’s Disease Journal of Medicinal Chemistry (2017) doi |
| Development of a potent inhibitor of the Plasmodium proteasome with reduced mammalian toxicity Journal of Medicinal Chemistry (2017) doi |
| Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli Journal of Medicinal Chemistry (2017) doi |
| Chiral Indolylarylsulfone Non-Nucleoside Reverse Transcriptase Inhibitors as New Potent and Broad Spectrum anti-HIV-1 Agents Journal of Medicinal Chemistry (2017) doi |
| 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction Journal of Medicinal Chemistry (2017) doi |
| Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors Journal of Medicinal Chemistry (2017) doi |
| The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2A Receptor Subtype Journal of Medicinal Chemistry (2017) doi |
| Insights on the interaction between transthyretin and Aβ in solution. A saturation transfer difference (STD) NMR analysis of the role of iododiflunisal Journal of Medicinal Chemistry (2017) doi |
| Development of Selective Clk1 and -4 Inhibitors for Cellular Depletion of Cancer-Relevant Proteins Journal of Medicinal Chemistry (2017) doi |
| Repurposing Suzuki coupling reagents as a directed fragment library targeting serine hydrolases and related enzymes Journal of Medicinal Chemistry (2017) doi |
| Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors Journal of Medicinal Chemistry (2017) doi |
| The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery Journal of Medicinal Chemistry (2017) doi |
| Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds European Journal of Medicinal Chemistry 137 (2017) 211-220 doi |
| Hydrazinyl arylthiazole based pyridine scaffolds: Synthesis, structural characterization, in vitro α-glucosidase inhibitory activity, and in silico studies European Journal of Medicinal Chemistry 138 (2017) 255-272 doi |
| Deconstruction – reconstruction approach to analyze the essential structural elements of tetrahydro-3-benzazepine-based antagonists of GluN2B subunit containing NMDA receptors European Journal of Medicinal Chemistry 138 (2017) 552-564 doi |
| Novel pyrazolopyrimidines: Synthesis, in vitro cytotoxic activity and mechanistic investigation European Journal of Medicinal Chemistry 138 (2017) 565-576 doi |
| Discovery of phenylsulfonyl acetic acid derivatives with improved efficacy and safety as potent free fatty acid receptor 1 agonists for the treatment of type 2 diabetes European Journal of Medicinal Chemistry 138 (2017) 458-479 doi |
| Design and synthesis of novel xanthine derivatives as potent and selective A2B adenosine receptor antagonists for the treatment of chronic inflammatory airway diseases European Journal of Medicinal Chemistry 134 (2017) 218-229 doi |
| Design and synthesis of neolamellarin a derivatives targeting heat shock protein 90 European Journal of Medicinal Chemistry 135 (2017) 24-33 doi |
| Synthesis and cytotoxicity of a novel series of saframycin-ecteinascidin analogs containing tetrahydro-β-carboline moieties European Journal of Medicinal Chemistry 135 (2017) 260-269 doi |
| Design, synthesis and biological evaluation of novel coumarin-based benzamides as potent histone deacetylase inhibitors and anticancer agents European Journal of Medicinal Chemistry 132 (2017) 42-62 doi |
| Design and synthesis of thienopyrimidine urea derivatives with potential cytotoxic and pro-apoptotic activity against breast cancer cell line MCF-7 European Journal of Medicinal Chemistry (2017) doi |
| Discovery of Benzo[g]quinazolin benzenesulfonamide derivatives as dual EGFR/HER2 inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Discovery of new indomethacin-based analogs with potentially selective cyclooxygenase-2 inhibition and observed diminishing to PGE2 activities European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis and biological evaluation of N-(4-alkoxy-3-cyanophenyl)isonicotinamide/nicotinamide derivatives as novel xanthine oxidase inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Recent advances on CDK inhibitors: An insight by means of in silico methods European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis and biological evaluation of novel coumarin-N-benzyl pyridinium hybrids as multi-target agents for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry (2017) doi |
| Structure-activity relationship (SAR) study and design strategies of nitrogen-containing heterocyclic moieties for their anticancer activities European Journal of Medicinal Chemistry 125 (2017) 143-189 doi |
| In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase European Journal of Medicinal Chemistry 125 (2017) 1115-1131 |
| Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design European Journal of Medicinal Chemistry 125 (2017) 865-880 doi |
| Synthesis, biological evaluation and molecular modeling of 1-oxa-4-thiaspiro- and 1,4-dithiaspiro[4.5]decane derivatives as potent and selective 5-HT1A receptor agonists European Journal of Medicinal Chemistry 125 (2017) 435-452 doi |
| Synthesis and evaluation of 7-substituted coumarin derivatives as multimodal monoamine oxidase-B and cholinesterase inhibitors for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry 125 (2017) 853-864 doi |
| Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the A3 and A2A subtypes European Journal of Medicinal Chemistry 125 (2017) 611-628 doi |
| Biology-oriented drug synthesis (BIODS): In vitro β-glucuronidase inhibitory and in silico studies on 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl carboxylate derivatives European Journal of Medicinal Chemistry 125 (2017) 1289-1299 doi |
| Discovery of resveratrol derivatives as novel LSD1 inhibitors: Design, synthesis and their biological evaluation European Journal of Medicinal Chemistry 126 (2017) 246-258 doi |
| Thiadiazolodiazepine analogues as a new class of neuromuscular blocking agents: Synthesis, biological evaluation and molecular modeling study European Journal of Medicinal Chemistry 126 (2017) 15-23 doi |
| Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones European Journal of Medicinal Chemistry 126 (2017) 408-420 doi |
| Multipotent AChE and BACE-1 inhibitors for the treatment of Alzheimer's disease: Design, synthesis and bio-analysis of 7-amino-1,4-dihydro-2H-isoquilin-3-one derivates European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis, and biological evaluation of NAD(P)H: Quinone oxidoreductase (NQO1)-targeted oridonin prodrugs possessing indolequinone moiety for hypoxia-selective activation European Journal of Medicinal Chemistry (2017) doi |
| Discovery, optimization and biological evaluation for novel c-Met kinase inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Structure-activity studies on N-Substituted tranylcypromine derivatives lead to selective inhibitors of lysine specific demethylase 1 (LSD1) and potent inducers of leukemic cell differentiation European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis, molecular docking and cytotoxic evaluation of novel 2-furybenzimidazoles as VEGFR-2 inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Chemoselective synthesis and biological evaluation of arylated 2-(Trifluoromethyl) quinolines as nucleotide pyrophosphatase (NPPs) inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Xanthine oxidase inhibitory activity of natural and hemisynthetic flavonoids from Gardenia oudiepe (rubiaceae) in vitro and molecular docking studies European Journal of Medicinal Chemistry (2017) doi |
| Around the macrolide – Impact of 3D structure of macrocycles on lipophilicity and cellular accumulation European Journal of Medicinal Chemistry (2017) doi |
| Modulating the selectivity of Matriptase-2 inhibitors with unnatural amino acids European Journal of Medicinal Chemistry (2017) doi |
| Design and synthesis of tranylcypromine derivatives as novel LSD1/HDACs dual inhibitors for cancer treatment European Journal of Medicinal Chemistry (2017) doi |
| 2-Substituted 7-trifluoromethyl-thiadiazolopyrimidones as alkaline phosphatase inhibitors. Synthesis, structure activity relationship and molecular docking study European Journal of Medicinal Chemistry (2017) doi |
| Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis and anticancer activity of new monastrol analogues bearing 1,3,4-oxadiazole moiety European Journal of Medicinal Chemistry (2017) doi |
| Improved synthesis and comparative analysis of the tool properties of new and existing D-ring modified (S)-blebbistatin analogs European Journal of Medicinal Chemistry (2017) doi |
| Synthesis, monoamine oxidase inhibition activity and molecular docking studies of novel 4-hydroxy-N′-[benzylidene or 1-phenylethylidene]-2-H/methyl/benzyl/-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides European Journal of Medicinal Chemistry (2017) doi |
| Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects on cell proliferation European Journal of Medicinal Chemistry (2017) doi |
| β-Lactam analogues of combretastatin A-4 prevent metabolic inactivation by glucuronidation in chemoresistant HT-29 colon cancer cells European Journal of Medicinal Chemistry (2017) doi |
| Covalent inhibitors design and discovery European Journal of Medicinal Chemistry (2017) doi |
| Synthesis and biological evaluation of novel thiazole- VX-809 hybrid derivatives as F508del correctors by QSAR-based filtering tools European Journal of Medicinal Chemistry (2017) doi |
| Novel cinnamamide-dibenzylamine hybrids: Potent neurogenic agents with antioxidant, cholinergic, and neuroprotective properties as innovative drugs for Alzheimer's disease European Journal of Medicinal Chemistry (2017) doi |
| Synthesis, in vitro β-glucuronidase inhibitory potential and molecular docking studies of quinolines European Journal of Medicinal Chemistry (2017) doi |
| Novel click modifiable thioquinazolinones as anti-inflammatory agents: Design, synthesis, biological evaluation and docking study European Journal of Medicinal Chemistry (2017) doi |
| Applications of parallel synthetic lead hopping and pharmacophore-based virtual screening in the discovery of efficient glycine receptor potentiators European Journal of Medicinal Chemistry (2017) doi |
| Synthesis and bioevaluation of 1-phenyl-pyrazole-4-carboxylic acid derivatives as potent xanthine oxidoreductase inhibitors European Journal of Medicinal Chemistry (2017) doi |
| New pyridazinone-4-carboxamides as new cannabinoid receptor type-2 inverse agonists: Synthesis, pharmacological data and molecular docking European Journal of Medicinal Chemistry (2017) doi |
| Hydroxymethyl bioisosteres of phenolic GluN2B-selective NMDA receptor antagonists: Design, synthesis and pharmacological evaluation European Journal of Medicinal Chemistry (2017) doi |
| 2-Alkoxycarbonyl-3-arylamino-5-substituted thiophenes as a novel class of antimicrotubule agents: Design, synthesis, cell growth and tubulin polymerization inhibition European Journal of Medicinal Chemistry (2017) doi |
| Design, synthesis and biological activity of novel donepezil derivatives bearing N-benzyl pyridinium moiety as potent and dual binding site acetylcholinesterase inhibitors European Journal of Medicinal Chemistry (2017) doi |
| Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus European Journal of Medicinal Chemistry (2017) doi |
| Synthesis and biological evaluation of chemokine receptor ligands with 2-benzazepine scaffold European Journal of Medicinal Chemistry (2017) doi |
| Prediction of arsenic and antimony transporter major intrinsic proteins from the genomes of crop plants International Journal of Biological Macromolecules (2017) doi |
| In silico and in vitro analysis of cross-reactivity between Yersinia pseudotuberculosis OmpF porin and thyroid-stimulating hormone receptor International Journal of Biological Macromolecules (2017) doi |
| A Thermostable Alkaliphilic Protein-Disulfide Isomerase from Bacillus subtilis DR8806: Cloning, Expression, Biochemical Characterization and Molecular Dynamics Simulation International Journal of Biological Macromolecules (2017) doi |
| Characterization of the interaction of glycyrrhizin and glycyrrhetinic acid with bovine serum albumin by spectrophotometric-gradient flow injection titration technique and molecular modeling simulations International Journal of Biological Macromolecules (2017) doi |
| Purification and biochemical characterization of a thermostable and acid-stable alpha-amylase from Bacillus licheniformis B4-423 International Journal of Biological Macromolecules (2017) doi |
| PxAPN5 serves as a functional receptor of Cry2Ab in Plutella xylostella (L.) and its binding domain analysis International Journal of Biological Macromolecules (2017) doi |
| Screening behaviorally active compounds based on fluorescence quenching in combination with binding mechanism analyses of SspOBP7, an odorant binding protein from Sclerodermus sp International Journal of Biological Macromolecules (2017) doi |
| Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases Journal of Cheminformatics 9 (1) (2017) 67 doi |
| Efficiency of different measures for defining the applicability domain of classification models Journal of Cheminformatics 9 (1) (2017) 44 doi |
| Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data Journal of Cheminformatics 9 (1) (2017) 42 doi |
| Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? Journal of Cheminformatics 9 (1) (2017) 29 doi |
| A novel descriptor based on atom-pair properties Journal of Cheminformatics 9 (1) (2017) 1 doi |
| Development of Erasin: a chromone-based STAT3 inhibitor which induces apoptosis in Erlotinib-resistant lung cancer cells Scientific Reports 7 (1) (2017) 17390 doi |
| Virtual screening for inhibitors of the human TSLP:TSLPR interaction Scientific Reports 7 (1) (2017) 17211 doi |
| New Hybrid Hydrazinyl Thiazole Substituted Chromones: As Potential α-Amylase Inhibitors and Radical (DPPH & ABTS) Scavengers Scientific Reports 7 (1) (2017) 16980 doi |
| Baicalein ameliorates TNBS-induced colitis by suppressing TLR4/MyD88 signaling cascade and NLRP3 inflammasome activation in mice Scientific Reports 7 (1) (2017) 16374 doi |
| Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies Scientific Reports 7 (1) (2017) 15534 doi |
| α subunits in GABAA receptors are dispensable for GABA and diazepam action Scientific Reports 7 (1) (2017) 15498 doi |
| Structural insights into the Middle East respiratory syndrome coronavirus 4a protein and its dsRNA binding mechanism Scientific Reports 7 (2017) 11362 doi |
| Structural and pharmacological basis for the induction of mitochondrial biogenesis by formoterol but not clenbuterol Scientific Reports 7 (2017) 10578 doi |
| Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction Scientific Reports 7 (2017) 9877 doi |
| Semi-synthetic vNAR libraries screened against therapeutic antibodies primarily deliver anti-idiotypic binders Scientific Reports 7 (2017) 9676 doi |
| Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1 Scientific Reports 7 (2017) 8776 doi |
| Rhodoterpenoids A‒C, Three New Rearranged Triterpenoids from Rhododendron latoucheae by HPLC‒MS‒SPE‒NMR Scientific Reports 7 (2017) 7944 doi |
| Computational design of a symmetrical β-trefoil lectin with cancer cell binding activity Scientific Reports 7 (2017) 5943 doi |
| Synthesis and Biological Evaluation of 2-Methyl-4,5-Disubstituted Oxazoles as a Novel Class of Highly Potent Antitubulin Agents Scientific Reports 7 (2017) 46356 doi |
| Efficient affinity maturation of antibody variable domains requires co-selection of compensatory mutations to maintain thermodynamic stability Scientific Reports 7 (2017) 45259 doi |
| Exonuclease processivity of archaeal replicative DNA polymerase in association with PCNA is expedited by mismatches in DNA Scientific Reports 7 (2017) 44582 doi |
| A high-performance liquid chromatography-electronic circular dichroism online method for assessing the absolute enantiomeric excess and conversion ratio of asymmetric reactions Scientific Reports 7 (2017) 43278 doi |
| Evaluation of Acridine Orange Derivatives as DNA-Targeted Radiopharmaceuticals for Auger Therapy: Influence of the Radionuclide and Distance to DNA Scientific Reports 7 (2017) 42544 doi |
| Targeted nanoparticles encapsulating (−)-epigallocatechin-3-gallate for prostate cancer prevention and therapy Scientific Reports 7 (2017) 41573 doi |
| WHSC1L1-mediated EGFR mono-methylation enhances the cytoplasmic and nuclear oncogenic activity of EGFR in head and neck cancer Scientific Reports 7 (2017) 40664 doi |
| Functional analysis of the ABCs of eye color in Helicoverpa armigera with CRISPR/Cas9-induced mutations Scientific Reports 7 (2017) 40025 doi |
| Insensitivity to pain induced by a potent selective closed-state Nav1.7 inhibitor Scientific Reports 7 (2017) 39662 doi |
| Construction of some cytotoxic agents with aurone and furoaurone scaffolds Future Medicinal Chemistry 10 (1) (2017) 27-52 doi |
| Synthesis, evaluation and modeling of some triazolothienopyrimidinones as anti-inflammatory and antimicrobial agents Future Medicinal Chemistry 9 (9) (2017) 881-897 doi |
| Design and synthesis of some new 2,3′-bipyridine-5-carbonitriles as potential anti-inflammatory/antimicrobial agents Future Medicinal Chemistry 0 (0) (2017) doi |
| New benzothiophene derivatives as dual COX-1/2 and 5-LOX inhibitors: synthesis, biological evaluation and docking study Future Medicinal Chemistry (2017) doi |
| Synthesis and molecular docking of new imidazoquinazolinones as analgesic agents and selective COX-2 inhibitors Future Medicinal Chemistry (2017) doi |
| In vitro metabolism study of a novel P38 kinase inhibitor: in silico predictions, structure elucidation using MS/MS-I Future Medicinal Chemistry (2017) doi |
| Synthesis and molecular modeling of new benzimidazoles as glutathione S-transferase inhibitors and anticancer agents Future Medicinal Chemistry (2017) doi |
| Group Additivity in Ligand Binding Affinity: An Alternative Approach to Ligand Efficiency Journal of Chemical Information and Modeling 57 (12) (2017) 3086-3093 doi |
| Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules Journal of Chemical Information and Modeling (2017) doi |
| Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening Journal of Chemical Information and Modeling (2017) doi |
| Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published? Journal of Chemical Information and Modeling (2017) doi |
| Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures Journal of Chemical Information and Modeling (2017) doi |
| Benchmarking Commercial Conformer Ensemble Generators Journal of Chemical Information and Modeling (2017) doi |
| Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug-Target Interaction of Natural Products to Enable of new Targeted Cancer Therapy Journal of Chemical Information and Modeling (2017) doi |
| Topliss Batchwise Schemes Reviewed in the Era of Open Data Reveal Significant Differences between Enzymes and Membrane Receptors Journal of Chemical Information and Modeling (2017) doi |
| Privileged substructures to modulate protein-protein interactions Journal of Chemical Information and Modeling (2017) doi |
| Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase Journal of Chemical Information and Modeling (2017) doi |
| Data Resources for the Computer-Guided Discovery of Bioactive Natural Products Journal of Chemical Information and Modeling (2017) doi |
| Modeling of oligosaccharides within glycoproteins from free-energy landscapes Journal of Chemical Information and Modeling (2017) doi |
| Intrinsic Dynamics of Binding Rail and its Allosteric Effect in the Class I HDACs Journal of Chemical Information and Modeling (2017) doi |
| Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors Journal of Chemical Information and Modeling (2017) doi |
| Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors Journal of Chemical Information and Modeling (2017) doi |
| Platform for Unified Molecular Analysis: PUMA Journal of Chemical Information and Modeling (2017) doi |
| Exploring the Relationship between Nicotinic Acetylcholine Receptor Ligand Size, Efficiency, Efficacy and C-loop Opening Journal of Chemical Information and Modeling (2017) doi |
| A Combined Chemoinformatics Approach to Solvent Library Design using clusterSim and Multi-Dimensional Scaling Journal of Chemical Information and Modeling (2017) doi |
| Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability Journal of Chemical Information and Modeling (2017) doi |
| The Development of Target-Specific Pose Filter Ensembles to Boost Ligand Enrichment for Structure-Based Virtual Screening Journal of Chemical Information and Modeling (2017) doi |
| Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues Journal of Chemical Information and Modeling (2017) doi |
| A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments Journal of Chemical Information and Modeling (2017) doi |
| Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-based Virtual Screening, Structural Optimization, and Bioassay Journal of Chemical Information and Modeling (2017) doi |
| Chembench: A Publicly-Accessible, Integrated Cheminformatics Portal Journal of Chemical Information and Modeling (2017) doi |
| Rational design, synthesis, pharmacophore modeling, and docking studies for identification of novel potent DNA-PK inhibitors Bioorganic Chemistry 72 (2017) 234-247 doi |
| Novel multi-targeted agents for Alzheimer's disease: Synthesis, biological evaluation, and molecular modeling of novel 2-[4-(4-substitutedpiperazin-1-yl)phenyl]benzimidazoles Bioorganic Chemistry 72 (2017) 208-214 doi |
| Nitric oxide inhibitors with a spiro diterpenoid skeleton from Scutellaria formosana: structures, NO inhibitory effects, and interactions with iNOS Bioorganic Chemistry (2017) doi |
| Coumarinyl pyranopyrimidines as new neuropeptide S receptor antagonists; design, synthesis, homology and molecular docking Bioorganic Chemistry (2017) doi |
| Exploration of aroyl/heteroaroyl iminothiazolines featuring 2,4,5-trichlorophenyl moiety as a new class of potent, selective, and in-vitro efficacious glucosidase inhibitors Bioorganic Chemistry (2017) doi |
| Pyrazole-hydrazone derivatives as anti-inflammatory agents: Design, synthesis, biological evaluation, COX-1,2/5-LOX inhibition and docking study Bioorganic Chemistry 74 (2017) 212-220 doi |
| Polycyclic phloroglucinols as PTP1B inhibitors from Hypericum longistylum: structures, PTP1B inhibitory activities, and interactions with PTP1B Bioorganic Chemistry (2017) doi |
| 5-Acetyl-6-methyl-4-aryl-3,4-dihydropyrimidin-2(1H)-ones: As Potent Urease Inhibitors; Synthesis, In Vitro Screening, and Molecular Modeling Study Bioorganic Chemistry (2017) doi |
| Exploration of thioxothiazolidinone–sulfonate conjugates as a new class of aldehyde/aldose reductase inhibitors: A synthetic and computational investigation Bioorganic Chemistry (2017) doi |
| 4-Aminopyridine based Amide Derivatives as Dual Inhibitors of Tissue Non-Specific Alkaline Phosphatase and Ecto-5'-Nucleotidase with Potential Anticancer Activity Bioorganic Chemistry (2017) doi |
| Novel 1,2,4-triazole derivatives as potential anticancer agents: Design, synthesis, molecular docking and mechanistic studies Bioorganic Chemistry (2017) doi |
| In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities Bioorganic Chemistry (2017) doi |
| Design, Synthesis, and Biological Evaluation of Deuterated Phenylpropionic Acid Derivatives as Potent and Long-Acting Free Fatty Acid Receptor 1 Agonists Bioorganic Chemistry (2017) doi |
| NO inhibitory constituents as potential anti-neuroinflammatory agents for AD from Blumea balsamifera Bioorganic Chemistry (2017) doi |
| Synthesis, anticancer assessment on human breast, liver and colon carcinoma cell lines and molecular modeling study using novel pyrazolo[4,3-c]pyridine derivatives Bioorganic Chemistry (2017) doi |
| Design, Synthesis, Molecular Docking of New Lipophilic Acetamide Derivatives Affording Potential Anticancer and Antimicrobial Agents Bioorganic Chemistry (2017) doi |
| Nitric oxide inhibitory daphnane diterpenoids as potential anti-neuroinflammatory agents for AD from the twigs of Trigonostemon thyrsoideus Bioorganic Chemistry (2017) doi |
| Molecular docking simulation and anticancer assessment on human breast carcinoma cell line using novel bis(1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile) and bis(1,4-dihydropyrazolo[4',3':5,6]pyrano[2,3-b]pyridine-6-carbonitrile) derivatives Bioorganic Chemistry (2017) doi |
| Design, synthesis and biological evaluation of some novel benzothiazole/ benzoxazole and/ or benzimidazole derivatives incorporating a pyrazole scaffold as antiproliferative agents Bioorganic Chemistry (2017) doi |
| Phytochemicals with NO inhibitory effects and interactions with iNOS protein from Trigonostemon howii Bioorganic Chemistry (2017) doi |
| Novel Quinuclidinone Derivatives Induced Apoptosis in Human Breast Cancer via Targeting P53 Bioorganic Chemistry (2017) doi |
| 5-Bromo-2-Aryl benzimidazole Derivatives as Non-Cytotoxic Potential Dual Inhibitors of α-Glucosidase and Urease Enzymes Bioorganic Chemistry (2017) doi |
| Design, synthesis, docking studies and biological evaluation of novel chalcone derivatives as potential histone deacetylase inhibitors Bioorganic Chemistry (2017) doi |
| Synthesis, Biological Evaluation and Molecular Modeling Study of new (1,2,4-Triazole or 1,3,4-Thiadiazole)-methylthio- Derivatives of Quinazolin-4(3H)-one as DHFR Inhibitors Bioorganic Chemistry (2017) doi |
| Design, Synthesis, Antibacterial Evaluation and Molecular Docking Studies of Some New Quinoxaline Derivatives Targeting Dihyropteroate Synthase Enzyme Bioorganic Chemistry (2017) doi |
| Design, Synthesis, In Vitro Evaluation and Docking Studies on Dihydropyrimidine-Based Urease Inhibitors Bioorganic Chemistry (2017) doi |
| Synthesis of thiobarbituric acid derivatives: In vitro α-glucosidase inhibition and molecular docking studies Bioorganic Chemistry (2017) doi |
| New hybrid molecules combining benzothiophene or benzofuran with rhodanine as dual COX-1/2 and 5-LOX inhibitors: Synthesis, biological evaluation and docking study Bioorganic Chemistry (2017) doi |
| Novel N-hydroxybenzamides incorporating 2-oxoindoline with unexpected potent histone deacetylase inhibitory effects and antitumor cytotoxicity Bioorganic Chemistry (2017) doi |
| New 1,3,4-Oxadiazole/Oxime hybrids: Design, Synthesis, anti-inflammatory, COX inhibitory activities and Ulcerogenic liability Bioorganic Chemistry (2017) doi |
| Bioactivity evaluation of natural product α-mangostin as a novel xanthone-based lysine-specific demethylase 1 inhibitor to against tumor metastasis Bioorganic Chemistry (2017) doi |
| Synthesis, Characterization and Biological Evaluation of Novel Chalcone Sulphonamide Hybrids as Potent Intestinal Alkaline Phosphatase Inhibitors Bioorganic Chemistry (2017) doi |
| Synthesis and Anticancer Activity of New Thiazolo[3,2-a]Pyrimidines: DNA Binding and Molecular Modeling Study Bioorganic Chemistry (2017) doi |
| Bioactive focus in conformational ensembles: a pluralistic approach Journal of Computer-Aided Molecular Design (2017) doi |
| Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2 Journal of Computer-Aided Molecular Design (2017) doi |
| Comparing pharmacophore models derived from crystallography and NMR ensembles Journal of Computer-Aided Molecular Design (2017) doi |
| Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort Journal of Computer-Aided Molecular Design (2017) doi |
| Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method Journal of Computer-Aided Molecular Design (2017) doi |
| Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016 Journal of Computer-Aided Molecular Design (2017) doi |
| Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2 Journal of Computer-Aided Molecular Design (2017) doi |
| Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2 Journal of Computer-Aided Molecular Design (2017) doi |
| Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR Journal of Computer-Aided Molecular Design (2017) doi |
| GalaxyDock BP2 score: a hybrid scoring function for accurate protein–ligand docking Journal of Computer-Aided Molecular Design (2017) 1-14 doi |
| Predicting DPP-IV inhibitors with machine learning approaches Journal of Computer-Aided Molecular Design (2017) 1-10 doi |
| Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP Journal of Computer-Aided Molecular Design (2017) 1-15 doi |
| Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations Journal of Computer-Aided Molecular Design (2017) 1-11 doi |
| Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist Journal of Computer-Aided Molecular Design (2017) 1-16 doi |
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| In Silico Identification and In Vitro Evaluation of Natural Inhibitors of Leishmania major Pteridine Reductase I Molecules 22 (12) (2017) doi |
| Diarylheptanoid Glycosides of Morella salicifolia Bark Molecules 22 (12) (2017) doi |
| Development of a Non-Hydroxamate Dual Matrix Metalloproteinase (MMP)-7/-13 Inhibitor Molecules 22 (9) (2017) doi |
| High-Performance Prediction of Human Estrogen Receptor Agonists Based on Chemical Structures Molecules 22 (4) (2017) doi |
| Biophysical and In Silico Studies of the Interaction between the Anti-Viral Agents Acyclovir and Penciclovir, and Human Serum Albumin Molecules 22 (11) (2017) doi |
| Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors Molecules 22 (2) (2017) doi |
| An Unusual Dimeric Inhibitor of Acetylcholinesterase: Cooperative Binding of Crystal Violet Molecules 22 (9) (2017) doi |
| Exploring Adenosine Receptor Ligands: Potential Role in the Treatment of Cardiovascular Diseases Molecules 22 (6) (2017) doi |
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| MTLD, a Database of Multiple Target Ligands, the Updated Version Molecules 22 (9) (2017) doi |
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| Design and Synthesis of Novel Pyrazole-Substituted Molecules 22 (2017) 512-527 doi |
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| Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds ChemMedChem (2017) doi |
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| The impact of length variations in the L2 loop on the structure and thermal stability of non-specific porins: The case of OmpCs from the Yersinia pseudotuberculosis complex Biochimica et Biophysica Acta (BBA) (2017) doi |
| Palmitoylation of cysteine 415 of CB1 receptor affects ligand-stimulated internalization and selective interaction with membrane cholesterol and caveolin 1 Biochimica et Biophysica Acta (BBA) (2017) doi |
| Novel Insights into the Transport Mechanism of the human amino acid transporter LAT1 (SLC7A5). Probing critical residues for substrate translocation Biochimica et Biophysica Acta (BBA) (2017) doi |
| Insights into ligand binding to a glutathione S-transferase from mango: Structure, thermodynamics and kinetics Biochimie 135 (2017) 35-45 doi |
| Attachment site cysteine thiol pKa is a key driver for site-dependent stability of THIOMABTM antibody-drug conjugates Bioconjugate Chemistry (2017) doi |
| Extensive Survey of Antibody Invariant Positions for Efficient Chemical Conjugation Using Expanded Genetic Codes Bioconjugate Chemistry (2017) doi |
| ‘Dual’ peptidyl-oligonucleotide conjugates: Role of conformational flexibility in catalytic cleavage of RNA Biomaterials 112 (2017) 44-61 doi |
| miRNases: Novel peptide-oligonucleotide bioconjugates that silence miR-21 in lymphosarcoma cells Biomaterials (2017) doi |
| Screening of novel RGD peptides to modify nanoparticles for targeted cancer therapy Biomaterials Science (2017) doi |
| Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model Biomedicine & Pharmacotherapy 88 (2017) 109-113 doi |
| Anti-inflammatory effects of Shufengjiedu capsule for upper respiratory infection via the ERK pathway Biomedicine & Pharmacotherapy 94 (2017) 758-766 doi |
| Synthesis, computational studies and enzyme inhibitory kinetics of substituted methyl[2-(4-dimethylamino-benzylidene)-hydrazono)-4-oxo-thiazolidin-5-ylidene]acetates as mushroom tyrosinase inhibitors Bioorganic & Medicinal Chemistry (2017) doi |
| Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: homology modelling, molecular dynamics simulations and identification of key binding requirements Bioorganic & Medicinal Chemistry (2017) doi |
| 2-Mezhyltetrahydro-3-benzazepin-1-ols – the missing link in SAR of GluN2B selective NMDA receptor antagonists Bioorganic & Medicinal Chemistry (2017) doi |
| Design, synthesis and evaluation against Mycobacterium tuberculosis of azole piperazine derivatives as dicyclotyrosine (cYY) mimics Bioorganic & Medicinal Chemistry (2017) doi |
| A novel complexity-to-diversity strategy for the diversity-oriented synthesis of structurally diverse and complex macrocycles from quinine Bioorganic & Medicinal Chemistry (2017) doi |
| Discovery of novel 5-oxa-2,6-diazaspiro[3.4]oct-6-ene derivatives as potent, selective, and orally available somatostatin receptor subtype 5 (SSTR5) antagonists for treatment of type 2 diabetes mellitus Bioorganic & Medicinal Chemistry (2017) doi |
| Design, synthesis, and evaluation of A-ring-modified lamellarin N analogues as noncovalent inhibitors of the EGFR T790M/L858R mutant Bioorganic & Medicinal Chemistry (2017) doi |
| Antioxidant and anticholinesterase potential of diterpenoid alkaloids from Aconitum heterophyllum Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of highly selective and potent orexin receptor 1 antagonists derived from a dual orexin receptor 1/2 antagonist based on the structural framework of pyrazoylethylbenzamide Bioorganic & Medicinal Chemistry (2017) doi |
| Synthesis and Pharmacological Evaluation of novel chromone derivatives as balanced multifunctional agents against Alzheimer's disease Bioorganic & Medicinal Chemistry (2017) doi |
| Synthesis and Biological Evaluation of 6-Substituted-5-Fluorouridine ProTides Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of potent lysophosphatidic acid receptor 5 (LPA5) antagonists as potential analgesic agents Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of highly potent and orally available free fatty acid receptor 1 agonists bearing isoxazole scaffold Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of compounds with cytotoxic activity from the leaf of the Nigerian medicinal plant, Anacardium occidentale L. (Anacardiaceae) Bioorganic & Medicinal Chemistry (2017) doi |
| Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors Bioorganic & Medicinal Chemistry (2017) doi |
| Development of photoaffinity derivatives of the antitumor macrolide aplyronine A, a PPI-inducer between actin and tubulin Bioorganic & Medicinal Chemistry (2017) doi |
| Discovery of novel scaffolds for γ-secretase modulators without an arylimidazole moiety Bioorganic & Medicinal Chemistry (2017) doi |
| Novel sulfenamides and sulfonamides based on pyridazinone and pyridazine scaffolds as CB1 receptor ligand antagonists Bioorganic & Medicinal Chemistry (2017) doi |
| Discovery of a novel B-cell lymphoma 6 (BCL6)–corepressor interaction inhibitor by utilizing structure-based drug design Bioorganic & Medicinal Chemistry (2017) doi |
| Synthesis and pharmacological evaluation of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors without CYP3A4 and CYP2C19 inhibition Bioorganic & Medicinal Chemistry (2017) doi |
| Modifications of flexible nonyl chain and nucleobase head group of (+)-erythro-9-(2’s-hydroxy-3’s-nonyl)adenine [(+)-EHNA] as adenosine deaminase inhibitors Bioorganic & Medicinal Chemistry (2017) doi |
| Design, Synthesis and Structure−Activity Relationship Studies of Novel Free Fatty Acid Receptor 1 Agonists Bearing Amide Linker Bioorganic & Medicinal Chemistry (2017) doi |
| Design, synthesis and biological evaluation of 7-(aryl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline derivatives as potential Hsp90 inhibitors and anticancer agents Bioorganic & Medicinal Chemistry (2017) doi |
| Novel sulfonamide-containing 2-indolinones that selectively inhibit tumor-associated alpha carbonic anhydrases Bioorganic & Medicinal Chemistry (2017) doi |
| 1-Phenyl-1H-Indole Derivatives as a New Class of Bcl-2/Mcl-1 Dual Inhibitors: Design, Synthesis, and Preliminary Biological Evaluation Bioorganic & Medicinal Chemistry (2017) doi |
| The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells Bioorganic & Medicinal Chemistry (2017) doi |
| Design, synthesis, and pharmacological evaluation of 4-azolyl-benzamide derivatives as novel GPR52 agonists Bioorganic & Medicinal Chemistry (2017) doi |
| Chemoselective fluorination and chemoinformatic analysis of griseofulvin: natural vs fluorinated fungal metabolites Bioorganic & Medicinal Chemistry (2017) doi |
| Discovery of novel somatostatin receptor subtype 5 (SSTR5) antagonists: Pharmacological studies and design to improve pharmacokinetic profiles and human Ether-a-go-go-related gene (hERG) inhibition Bioorganic & Medicinal Chemistry (2017) doi |
| Design, synthesis and biological evaluation of multifunctional tacrine-curcumin hybrids as new cholinesterase inhibitors with metal ions-chelating and neuroprotective property Bioorganic & Medicinal Chemistry (2017) doi |
| Identification of pyrrolo[2,3-d]pyrimidines as potent HCK and FLT3-ITD dual inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Design, synthesis and biological evaluation of dual acetylcholinesterase and phosphodiesterase 5A inhibitors in treatment for Alzheimer’s disease Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Discovery of molecular mechanism of a clinical herbal formula upregulating serum HDL-c levels in treatment of metabolic syndrome by in vivo and computational studies Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Synthesis, antimycobacterial activity and docking study of 2-aroyl-[1]benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives and related hydrazide-hydrazones Bioorganic & Medicinal Chemistry Letters (2017) doi |
| 3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Structure-based discovery of LpxC inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Recent Progress Towards Clinically Relevant ATP-Competitive Akt Inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric Glucokinase Activators Bioorganic & Medicinal Chemistry Letters (2017) doi |
| The Discovery of Benzoxazine Sulfonamide Inhibitors of NaV1.7: Tools that Bridge Efficacy and Target Engagement Bioorganic & Medicinal Chemistry Letters (2017) doi |
| A novel inhibitor of farnesyltransferase with a zinc site recognition moiety and a farnesyl group Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Design, synthesis, in-silico and in-vitro evaluation of thiophene derivatives: A potent tyrosine phosphatase 1B inhibitor and anticancer activity Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Design, synthesis and biological evaluation of 4-piperazinyl-containing Chidamide derivatives as HDACs inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Discovery of Novel Cyclic Peptide Inhibitors of Dengue Virus NS2B-NS3 Protease with Antiviral Activity Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Discovery and biological evaluation of some (1H-1,2,3-triazol-4-yl)methoxybenzaldehyde derivatives containing an anthraquinone moiety as potent xanthine oxidase inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Synthesis, evaluation and quantitative structure–activity relationship (QSAR) analysis of Wogonin derivatives as cytotoxic agents Bioorganic & Medicinal Chemistry Letters (2017) doi |
| DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators Bioorganic & Medicinal Chemistry Letters (2017) doi |
| QSAR studies of the Bioactivity of Hepatitis C Virus (HCV) NS3/4A Protease Inhibitors by Multiple Linear Regression (MLR) and Support Vector Machine (SVM) Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Synthesis and evaluation of 1-phenyl-1H-1,2,3-triazole-4-carboxylic acid derivatives as xanthine oxidase inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Design, Synthesis, and Structure-Activity Relationships of Pyrimido[4,5-b]indole-4-amines as Microtubule Depolymerizing Agents that are Effective against Multidrug Resistant Cells Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Design and Optimization of Highly-Selective, Broad Spectrum Fungal CYP51 Inhibitors Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Synthesis and biological evaluations of new nitric oxide -anti-inflammatory drug hybrids Bioorganic & Medicinal Chemistry Letters (2017) doi |
| Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains Biophysical Journal 113 (7) (2017) 1485-1495 doi |
| Polymeric SpyCatcher scaffold enables bioconjugation in a ratio-controllable manner Biotechnology Journal (2017) 1700268-n/a doi |
| Membrane cholesterol effect on the 5-HT2A receptor: Insights into the lipid-induced modulation of an antipsychotic drug target Biotechnology and Applied Biochemistry (2017) n/a-n/a doi |
| Towards Functional Selectivity for α6®3γ2 GABAA Receptors: A Series of Novel Pyrazoloquinolinones British Journal of Pharmacology (2017) doi |
| Phenolic 1,3-diketones attenuate lipopolysaccharide-induced inflammatory response by an alternative magnesium-mediated mechanism British Journal of Pharmacology (2017) n/a-n/a doi |
| In silico investigation of single-chain variable fragment (scFv) antibody, structurally Bulgarian Chemical Communications, Special Issue E (2017) 50-53 |
| α-Mangostin decreases β-amyloid peptides production via modulation of amyloidogenic pathway CNS Neuroscience & Therapeutics (2017) n/a-n/a doi |
| Correlation of Pheromone-Binding Protein-Ligand Equilibrium Dissociation Constants with Electroantennogram Response Patterns Canadian Journal of Chemistry (2017) doi |
| Synthesis and Biological Evaluation of Structurally Simplified Noscapine Analogues as Microtubule Binding Agents Canadian Journal of Chemistry (2017) doi |
| Protein lysine methyltransferase SMYD3 is involved in tumorigenesis through regulation of HER2 homodimerization Cancer Medicine 6 (7) (2017) 1665-1672 doi |
| Complexes between methyltestosterone and β-cyclodextrin for application in aquaculture production Carbohydrate Polymers (2017) doi |
| Multivalent Small-Molecule Pan-RAS Inhibitors Cell 168 (5) (2017) 878-889.e29 doi |
| Total Biosynthesis of the Pyrrolo[4,2]benzodiazepine Scaffold Tomaymycin on an In Vitro Reconstituted NRPS System Cell Chemical Biology (2017) doi |
| Target Identification and Mechanism of Action of Picolinamide and Benzamide Chemotypes with Antifungal Properties Cell Chemical Biology (2017) doi |
| Conserved Fever Pathways across Vertebrates: A Herpesvirus Expressed Decoy TNF-α Receptor Delays Behavioral Fever in Fish Cell Host & Microbe 21 (2) (2017) 244-253 doi |
| Calycosin Suppresses Epithelial Derived Initiative Key Factors and Maintains Epithelial Barrier in Allergic Inflammation via TLR4 Mediated NF-κB Pathway Cellular Physiology and Biochemistry 44 (3) (2017) 1106-1119 doi |
| The allosteric site regulates the voltage sensitivity of muscarinic receptors Cellular Signalling (2017) doi |
| Therapeutic implication of ‘Iturin A’ for targeting MD-2/TLR4 complex to overcome angiogenesis and invasion Cellular Signalling (2017) doi |
| Docking simulation of fragment library compounds to find new leads for specific WNK kinase inhibitors Chem-Bio Informatics Journal 17 (2017) 30-33 |
| Molecular modeling study of the thymidine phosphorylase inhibitor by SBDD and classical QSAR analysis Chem-Bio Informatics Journal 17 (2017) 19-29 |
| Competitive Fragment Assay for the Selective Inhibitor of WNKs Kinase Chem-Bio Informatics Journal 17 (2017) 34-37 doi |
| Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex Chem-Bio Informatics Journal 17 (2017) 38-52 |
| An Interaction-Based Approach for Affinity Prediction between Antigen Peptide and Human Leucocyte Antigen Using COMBINE Analysis Chem-Bio Informatics Journal 17 (2017) 93-102 |
| Design, synthesis and molecular docking studies of N-(9,10-anthraquinone-2-carbonyl)amino acid derivatives as xanthine oxidase inhibitors Chemical Biology & Drug Design (2017) doi |
| Novel pyrrolocycloalkylpyrazole analogues as CB1 ligands Chemical Biology & Drug Design (2017) n/a-n/a doi |
| Exhaustive Sampling of the Fragment Space Associated to a Molecule Leading to the Generation of Conserved Fragments Chemical Biology & Drug Design (2017) doi |
| Interaction of antivirals with a heptameric bundle model of the p7 protein of hepatitis C virus Chemical Biology & Drug Design (2017) doi |
| Design, synthesis and biological evaluation of 5-(4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)benzonitrile derivatives as xanthine oxidase inhibitors Chemical Biology & Drug Design (2017) doi |
| In-vitro antileishmanial potential of peptide drug hirudin Chemical Biology & Drug Design 89 (1) (2017) 67-73 doi |
| N-hydroxy substituted 2-aryl acetamide analogues: a novel class of HIV-1 integrase inhibitors Chemical Biology & Drug Design (2017) n/a-n/a doi |
| In silico ligand-based modeling of hBACE-1 inhibitors Chemical Biology & Drug Design (2017) doi |
| Coumarins and adenosine receptors: new perceptions in structure-affinity relationships Chemical Biology & Drug Design (2017) n/a-n/a doi |
| SVMDLF: a novel R based web application for prediction of Dipeptidyl peptidase 4 inhibitors Chemical Biology & Drug Design (2017) n/a-n/a doi |
| Discovery and characterization of a novel tryptophan hydroxylase 1 inhibitor as a prodrug Chemical Biology & Drug Design (2017) n/a-n/a doi |
| Virtual screening, SAR and discovery of 5-(indole-3-yl)-2-[(2-nitrophenyl)amino] [1,3,4]-oxadiazole as a novel Bcl-2 inhibitor Chemical Biology & Drug Design (2017) n/a-n/a doi |
| The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods Chemical Communications (2017) doi |
| An [small alpha]-helical peptidomimetic scaffold for dynamic combinatorial library formation Chemical Communications 53 (2) (2017) 313-316 doi |
| Comparative Cheminformatic Analysis of Inhibitors of DNA Methyltransferases Chemical Informatics 3 (2017) doi |
| SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models Chemical Papers (2017) 1-16 doi |
| Ag-protein plasmonic architectures for surface plasmon-coupled emission enhancements and Fabry-Perot mode-coupled directional fluorescence emission Chemical Physics Letters 685 (2017) 139-145 doi |
| A High Temperature Kinetic Study for the Thermal Unimolecular Decomposition of Diethyl Carbonate Chemical Physics Letters (2017) doi |
| Mitochondria-targeted spin-labelled luminescent iridium anticancer complexes Chemical Science (2017) doi |
| Design and Synthesis of Pyridazine Containing Compounds with Promising Anticancer Activity Chemical and Pharmaceutical Bulletin 65 (3) (2017) 236-247 doi |
| Alternative Formation of Red-Shifted Channelrhodopsins: Noncovalent Incorporation with Retinal-Based Enamine-Type Schiff Bases and Mutated Channelopsin Chemical and Pharmaceutical Bulletin 65 (4) (2017) 356-358 doi |
| Synthesis and biological evaluation of new natural phenolic 2E, 4E, 6E octatrienoic esters Chemistry & Biodiversity (2017) n/a-n/a doi |
| Study of binding interaction of rivaroxaban with bovine serum albumin using multi-spectroscopic and molecular docking approach Chemistry Central Journal 11 (1) (2017) 134 doi |
| Synthesis, crystallographic characterization, molecular docking and biological activity of isoquinoline derivatives Chemistry Central Journal 11 (1) (2017) 103 doi |
| Novel drug targets for Mycobacterium tuberculosis: 2-heterostyrylbenzimidazoles as inhibitors of cell wall protein synthesis Chemistry Central Journal 11 (1) (2017) 68 doi |
| Antimicrobial and anticancer activity of some novel fluorinated thiourea derivatives carrying sulfonamide moieties: synthesis, biological evaluation and molecular docking Chemistry Central Journal 11 (1) (2017) 32 doi |
| Synthesis, docking study and biological evaluation of some new thiourea derivatives bearing benzenesulfonamide moiety Chemistry Central Journal 11 (1) (2017) 42 doi |
| Reconstitution of vanadium haloperoxidase's catalytic activity by boric acid Chemistry – A European Journal (2017) n/a-n/a doi |
| Pyro-Phyllobilins Chemistry – A European Journal (2017) doi |
| Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes Chemistry – A European Journal (2017) doi |
| Design, Synthesis and Biological Evaluation of Novel 2-Phenylthiazole Derivatives for the Treatment of Alzheimer's Disease ChemistrySelect 2 (32) (2017) 10572-10579 doi |
| Synthesis, In Vitro and In Silico Antibacterial Evaluation of 4,5-Dihydro-1H-Indazoles ChemistrySelect 2 (29) (2017) 9364-9368 doi |
| ChemBCPP: A freely available web server for calculating commonly used physicochemical properties Chemometrics and Intelligent Laboratory Systems 171 (Supplement C) (2017) 65-73 doi |
| QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors Chemometrics and Intelligent Laboratory Systems (2017) doi |
| ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling Chemometrics and Intelligent Laboratory Systems (2017) doi |
| Fuzzy clustering as rational partition method for QSAR Chemometrics and Intelligent Laboratory Systems (2017) doi |
| In silico prediction of toxicity of phenols to Tetrahymena pyriformis by using genetic algorithm and decision tree-based modeling approach Chemosphere 172 (2017) 249-259 doi |
| Isatindolignanoside A, a glucosidic indole-lignan conjugate from an aqueous extract of the Isatis indigotica roots Chinese Chemical Letters (2017) doi |
| Isatindigodiphindoside, an alkaloid glycoside with a new diphenylpropylindole skeleton from the root of Isatis indigotica Chinese Chemical Letters (2017) doi |
| Preparation and evaluation of mixed-mode resins with tryptophan analogues as functional ligands for human serum albumin separation Chinese Journal of Chemical Engineering (2017) doi |
| A Homozygous Potentially Pathogenic Variant in the PAXBP1 Gene in a Large Family with Global Developmental Delay and Myopathic Hypotonia Clinical Genetics (2017) n/a-n/a doi |
| Polymer type and molecular weight dictate the encapsulation efficiency and release of Quercetin from polymeric micelles Colloid and Polymer Science (2017) doi |
| The in silico identification of small molecules for protein-protein interaction inhibition in AKAP-Lbc–RhoA signaling complex Computational Biology and Chemistry 67 (2017) 84-91 doi |
| In silico toxicity profiling of natural product compound libraries from African flora with anti-malarial and anti-HIV properties Computational Biology and Chemistry (2017) doi |
| Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators Computational Biology and Chemistry (2017) doi |
| Epitopes based drug design for dengue virus envelope protein: A computational approach Computational Biology and Chemistry (2017) doi |
| Classification of Carcinogenic and Mutagenic Properties Using Machine Learning Method Computational Toxicology (2017) doi |
| A systematic evaluation of analogs and automated read-across prediction of estrogenicity: A case study using hindered phenols Computational Toxicology (2017) doi |
| Antibody H3 Structure Prediction Computational and Structural Biotechnology Journal (2017) doi |
| Computer Aided Drug Design for Multi-Target Drug Design: SAR /QSAR, Molecular Docking and Pharmacophore Methods Current Drug Targets 18 (5) (2017) 556-575 |
| Design, Synthesis, and Docking Studies of 4H-Chromene and Chromene Based Azo Chromophores: A Novel Series of Potent Antimicrobial and Anticancer Agents Current Organic Synthesis 14 (7) (2017) 1036-1051 doi |
| (+)- and (-)-Itampolin A: First Total Synthesis, Anticancer Effect Through Inhibition of Phospho p38 Expression Current Organic Synthesis 14 (6) (2017) 912-917 doi |
| Computation-Assisted Disconnection Approach for the Synthesis of Neoantimycins, 15-Membered Macrocyclic Depsipeptides Current Organic Synthesis 14 (2) (2017) 299-308 |
| Structure-Based Rational Design of Adenosine Receptor Ligands Current Topics in Medicinal Chemistry 17 (1) (2017) 40-58 |
| Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions Data in Brief (2017) doi |
| Synthesis, Characterization and In-Silico ADMET Screening of Mono- and Dicarbmethoxylated Der Chemica Sinica 8 (4) (2017) 446-460 |
| 3D-QSAR Pharmacophore-based Ligand Alignment, Virtual Screening and Der Chemica Sinica 8 (4) (2017) 421-435 |
| Docking Studies of the Derivatives of 3-oxamoyl(succinoyl)amides of N-Phenylanthranilic Der Pharma Chemica 9 (12) (2017) 14-23 |
| Studies of the relationship structure-musky smell with G Protein-Coupled Der Pharmacia Lettre 9 (2017) 141-148 |
| Computational prediction of new CYP17 inhibitors based on pharmacophore modeling, virtual screening and docking approach Die Pharmazie 72 (9) (2017) 529-536 doi |
| Molecular Modeling and Biological Activities of New Potent Antimicrobial, AntiInflammatory Drug Designing: Open Access 6 (2017) 148 doi |
| A novel water soluble multifunctional fluorescent probe for highly sensitive and ultrafast detection of anionic surfactants and wash free imaging of Gram-positive bacteria strains Dyes and Pigments 143 (2017) 436-443 doi |
| Design, synthesis and evaluation in an LPS rodent model of neuroinflammation of a novel 18F-labelled PET tracer targeting P2X7 EJNMMI Research 7 (1) (2017) 31 doi |
| Using affinity capillary electrophoresis and computational models for binding studies of heparinoids with p-selectin and other proteins ELECTROPHORESIS (2017) n/a-n/a doi |
| STRUCTURE-ACTIVITY RELATIONSHIPS AND MOLECULAR EXCLI Journal 16 (2017) 868-902 doi |
| Examination of VDR/RXR/DRIP205 Interaction, Intranuclear Localization and DNA Binding in Ras-transformed Keratinocytes and Its Implication for Designing Optimal Vitamin D Therapy in Cancer Endocrinology (2017) doi |
| Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories Entropy 19 (12) (2017) doi |
| Characterization of the toxin Plx2A, a RhoA-targeting ADP-ribosyltransferase produced by the honey bee pathogen Paenibacillus larvae Environmental Microbiology (2017) doi |
| A review of quantitative structure-property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps Environmental Science: Processes & Impacts (2017) doi |
| Domino Reaction of Chromone-3-carboxylic acids with Aminoheterocycles: Synthesis of Heteroannulated Pyrido[2,3-c]coumarins and their Optical and Biological Activity European Journal of Organic Chemistry (2017) doi |
| Structural evidence of quercetin multi-target bioactivity: A reverse virtual screening strategy European Journal of Pharmaceutical Sciences 106 (2017) 393-403 doi |
| Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery European Journal of Pharmaceutical Sciences 102 (2017) 188-195 doi |
| Diversity selection, screening and quantitative structure–activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody European Journal of Pharmaceutical Sciences 97 (2017) 151-157 doi |
| Structure and function of anhydride-modified forms of human insulin: In silico, in vitro and in vivo studies European Journal of Pharmaceutical Sciences 96 (2017) 342-350 doi |
| Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity European Journal of Pharmaceutical Sciences (2017) doi |
| Synthesis, anti-cancer screening and tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibition activity of novel piperidinyl sulfamides European Journal of Pharmaceutical Sciences (2017) doi |
| In silico comparisons between natural inhibitors of ABCB1/P-glycoprotein to overcome doxorubicin-resistance in the NCI/ADR-RES cell line European Journal of Pharmaceutical Sciences (2017) doi |
| A calix[4]arene derivative and its selective interaction with drugs (clofibric acid, diclofenac and aspirin) European Journal of Pharmaceutical Sciences (2017) doi |
| Synthesis, Molecular Docking, Anticancer Activity of some New Heterocyclic Compounds Containing the Pyrazolyl Moiety European Journal of Pharmaceutical and Medical Research 4 (2017) 685-698 |
| Mefloquine inhibits voltage dependent Nav1.4 channel by overlapping the local anaesthetic binding site European Journal of Pharmacology 796 (2017) 215-223 doi |
| Serotonin 2A receptor disulfide bridge integrity is crucial for ligand binding to different signalling states but not for its homodimerization European Journal of Pharmacology (2017) doi |
| Peptides for targeting βB2-crystallin fibrils Experimental Eye Research (2017) doi |
| Spectroscopic analysis and docking simulation on the recognition and binding of TEM-1 β-lactamase with β-lactam antibiotics Experimental and Therapeutic Medicine (2017) doi |
| From yeast to humans: Roles of the Kennedy pathway for phosphatidylcholine synthesis FEBS Letters (2017) doi |
| Identification and in silico structural analysis of Gallus gallus protein arginine methyltransferase 4 (PRMT4) FEBS Open Bio (2017) doi |
| Stabilization of the cyclodecadiene derivative isofuranodiene by silver (I) coordination. Mechanistic and biological aspects Fitoterapia (2017) doi |
| Isobenzofuranones from the aerial parts of Leontopodium leontopodioides (Wild.) Beauv Fitoterapia (2017) doi |
| Differential [small alpha]-amylase/[small alpha]-glucosidase inhibitory activities of plant-derived phenolic compounds: A virtual screening perspective for the treatment of obesity and diabetes Food & Function (2017) doi |
| Molecular determinants of PPARγ partial agonism and related in silico/in vivo studies of natural saponins as potential type 2 diabetes modulators Food and Chemical Toxicology (2017) doi |
| Steviol, an aglycone of steviol glycoside sweeteners, interacts with the pregnane X (PXR) and aryl hydrocarbon (AHR) receptors in detoxification regulation Food and Chemical Toxicology (2017) doi |
| Trace determination of carbamate pesticides in medicinal plants by a fluorescent technique Food and Chemical Toxicology (2017) doi |
| Neuroprotective effect of berberine against environmental heavy metals-induced neurotixicity and Alzheimer's-like disease in rats Food and Chemical Toxicology (2017) doi |
| Glutathione peroxidase 4-catalyzed reduction of lipid hydroperoxides in membranes: The polar head of membrane phospholipids binds the enzyme and addresses the fatty acid hydroperoxide group toward the redox center Free Radical Biology and Medicine 112 (2017) 1-11 doi |
| Phytochemical Analysis of Cinnamomum zeylanicum Bark and Free Radicals and Antioxidants 7 (2017) 195-199 doi |
| Oral Immunization with a Multivalent Epitope-Based Vaccine, Based on NAP, Urease, HSP60, and HpaA, Provides Therapeutic Effect on H. pylori Infection in Mongolian gerbils Frontiers in Cellular and Infection Microbiology 7 (2017) 349 doi |
| Identification of Novel and Efficacious Chemical Compounds that Disturb Influenza A Virus Entry in vitro Frontiers in Cellular and Infection Microbiology 7 (2017) 304 doi |
| Requirement of Gamma-Carboxyglutamic Acid Modification and Phosphatidylserine Binding for the Activation of Tyro3, Axl, and Mertk Receptors by Growth Arrest-Specific 6 Frontiers in Immunology 8 (2017) 1521 |
| Chelation Motifs Affecting Metal-dependent Viral Enzymes: N′-acylhydrazone Ligands as Dual Target Inhibitors of HIV-1 Integrase and Reverse Transcriptase Ribonuclease H Domain Frontiers in Microbiology 8 (2017) 440 |
| A Proposal for a Structural Model of the Feline Calicivirus Protease Bound to the Substrate Peptide under Physiological Conditions Frontiers in Microbiology 8 (2017) 1383 |
| Chelation Motifs Affecting Metal-dependent Viral Enzymes: N′-acylhydrazone Ligands as Dual Target Inhibitors of HIV-1 Integrase and Reverse Transcriptase Ribonuclease H Domain Frontiers in Microbiology 8 (2017) 440 |
| Curcumin Activates AMPK Pathway and Regulates Lipid Metabolism in Rats Following Prolonged Clozapine Exposure Frontiers in Neuroscience 11 (2017) 558 |
| Xanthates As Useful Probes for Testing the Active Sites of Cytochromes P450 4A11 and 2E1 Frontiers in Pharmacology 8 (672) (2017) doi |
| Compound heterozygous KCNQ1 mutations (A300T/P535T) in a child with sudden unexplained death: Insights into possible molecular mechanisms based on protein modeling Gene 627 (2017) 40-48 doi |
| Energy landscape of a GSTP1 polymorph linked with cytological function decay in response to chemical stressors Gene 609 (2017) 19-27 doi |
| Lectin ZG16p inhibits proliferation of human colorectal cancer cells via its carbohydrate-binding sites Glycobiology (2017) doi |
| Targeting the anion exchanger 2 with specific peptides as a new therapeutic approach in B lymphoid neoplasms Haematologica (2017) doi |
| Immunologic properties and therapeutic efficacy of a multivalent epitope-based vaccine against four Helicobacter pylori adhesins (urease, Lpp20, HpaA, and CagL) in Mongolian gerbils Helicobacter (2017) e12428 doi |
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| In silico design of fragment-based drug targeting host processing α-glucosidase i for dengue fever IOP Conference Series: Materials Science and Engineering 172 (1) (2017) 012017 doi |
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| Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening Indian Journal of Pharmaceutical Education and Research 51 (2017) 452-460 doi |
| Chemical composition, antimicrobial and anti-quorum sensing activities of pummelo peel flavonoid extract Industrial Crops and Products 109 (2017) 862-868 doi |
| Evolutionary relationships among protein lysine deacetylases of parasites causing neglected diseases Infection, Genetics and Evolution (2017) doi |
| Nature is the best source of anti-inflammatory drugs: indexing natural products for their anti-inflammatory bioactivity Inflammation Research (2017) doi |
| Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations Inorganic Chemistry (2017) doi |
| Design, Synthesis, Molecular docking studies of organotin-drug derivatives as multi-target agents against antibacterial, antifungal, a-amylase, a-glucosidase and buytyrlcholinesterase Inorganica Chimica Acta (2017) doi |
| Investigating the Inhibition of 5-LO Enzyme by Main Cannabinoids Contained Insights in Enzyme Research 1 (2017) 1-10 |
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| In Silico Study of Gallic Acid Derivatives as Novel Antiviral International Journal of ChemTech Research 10 (2017) 111-117 |
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| A Note Study on Antidiabetic Effect of Main Molecules Contained in Clove Using Molecular Modeling Interactions with DPP-4 Enzyme International Journal of Computational and Theoretical Chemistry 5 (1) (2017) 9-13 doi |
| Interference of Paraben Compounds with Estrogen Metabolism by Inhibition of 17β-Hydroxysteroid Dehydrogenases International Journal of Molecular Sciences 18 (9) (2017) doi |
| Endolysosomal Degradation of Allergenic Ole e 1-Like Proteins: Analysis of Proteolytic Cleavage Sites Revealing T Cell Epitope-Containing Peptides International Journal of Molecular Sciences 18 (8) (2017) doi |
| Modeling the Colchicum autumnale Tubulin and a Comparison of Its Interaction with Colchicine to Human Tubulin International Journal of Molecular Sciences 18 (8) (2017) doi |
| Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83–96) Epitope to Function as T-Cell Receptor Antagonists International Journal of Molecular Sciences 18 (6) (2017) doi |
| Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms International Journal of Molecular Sciences 18 (6) (2017) doi |
| A Novel Fully Human Agonistic Single Chain Fragment Variable Antibody Targeting Death Receptor 5 with Potent Antitumor Activity In Vitro and In Vivo International Journal of Molecular Sciences 18 (10) (2017) doi |
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| Study of the Enzyme-Substrate by Molecular Modeling Interaction; Cases of the Disease of Cancer International Journal of Pharmaceutical Sciences and Research 8 (2017) 1363-1367 |
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| Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme International Journal of Pharmaceutics (2017) doi |
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| Investigation on the interaction of catalase with sodium lauryl sulfonate and the underlying mechanisms Journal of Biochemical and Molecular Toxicology (2017) doi |
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| Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles Journal of Enzyme Inhibition and Medicinal Chemistry 32 (1) (2017) 375-402 doi |
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| Mice species-specific control of hepatocarcinogenesis and metabolism by FGF19/FGF15 Journal of Hepatology (2017) doi |
| Novel bis(dihydropyrano[3,2-c]chromenes): Synthesis, Antiproliferative Effect and Molecular Docking Simulation Journal of Heterocyclic Chemistry (2017) doi |
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| Tuning the local solvent composition at a drug carrier surface: Effect of dimethyl sulfoxide/water mixture on the photofunctional properties of hypericin-[small beta]-lactoglobulin Journal of Materials Chemistry B (2017) doi |
| Improved algorithms for symmetry analysis: structure preserving permutations Journal of Mathematical Chemistry (2017) doi |
| Acteoside and Acyl-Migrated Acteoside, Compounds in Chinese Kudingcha Tea, Inhibit α-Amylase In Vitro Journal of Medicinal Food (2017) doi |
| Prediction and reduction of the aggregation of monoclonal antibodies Journal of Molecular Biology (2017) doi |
| A comparative analysis of translesion DNA synthesis catalyzed by a high fidelity DNA polymerase Journal of Molecular Biology (2017) doi |
| Computational insights into the oxidation of mono- and 1,4 disubstituted arenes by the Toluene Dioxygenase enzymatic complex Journal of Molecular Catalysis B: Enzymatic (2017) doi |
| Enhanced catalytic efficiency of nitrilase from Acidovorax facilis 72W and application in bioconversion of 3-cyanopyridine to nicotinic acid Journal of Molecular Catalysis B: Enzymatic (2017) doi |
| Exploring the interaction forces involved in the binding of the multiple myeloma drug lenalidomide to bovine serum albumin Journal of Molecular Liquids 238 (2017) 3-10 doi |
| Unraveling the binding characteristics of the anti-HIV agents abacavir, efavirenz and emtricitabine to bovine serum albumin using spectroscopic and molecular simulation approaches Journal of Molecular Liquids (2017) doi |
| Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors Journal of Molecular Modeling 23 (9) (2017) 272 doi |
| Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches Journal of Molecular Modeling 23 (5) (2017) 166 doi |
| Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets Journal of Molecular Modeling 23 (1) (2017) 26 doi |
| Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors Journal of Molecular Modeling 23 (3) (2017) 85 doi |
| Molecular binding of toxic phenothiazinium derivatives, azures to bovine serum albumin: A comparative spectroscopic, calorimetric, and in silico study Journal of Molecular Recognition (2017) e2609-n/a doi |
| Azacyclo-indoles and Phenolics from the Flowers of Juglans regia Journal of Natural Products (2017) doi |
| Quinoliniumolate and 2H-1,2,3-Triazole Derivatives from the Stems of Paramignya trimera and Their α-Glucosidase Inhibitory Activities: In Vitro and in Silico Studies Journal of Natural Products (2017) doi |
| Integrating Molecular Networking and Biological Assays To Target the Isolation of a Cytotoxic Cyclic Octapeptide, Samoamide A, from an American Samoan Marine Cyanobacterium Journal of Natural Products (2017) doi |
| Role of the GM1 ganglioside oligosaccharide portion in the TrkA–dependent neurite sprouting in neuroblastoma cells Journal of Neurochemistry (2017) doi |
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| Lipophilicity estimation of statins as a decisive physicochemical parameter for their hepato-selectivity using reversed-phase thin layer chromatography Journal of Pharmaceutical and Biomedical Analysis (2017) doi |
| A genomic DNA reporter screen identifies squalene synthase inhibitors which act cooperatively with statins to upregulate the low-density lipoprotein receptor Journal of Pharmacology and Experimental Therapeutics (2017) |
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| Recombinant plant-derived human IgE glycoproteomics Journal of Proteomics (2017) doi |
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| Thermodynamic enantioseparation behaviour of phenylthiohydantoin-amino acid derivatives in supercritical fluid chromatography on polysaccharide chiral stationary phases Journal of Separation Science (2017) doi |
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| IKKγ mimetic peptides block the resistance to apoptosis associated with KSHV infection Journal of Virology (2017) doi |
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| Deletion of a 197-Amino-Acid Region in the N-Terminal Domain of Spike Protein Attenuates Porcine Epidemic Diarrhea Virus in Piglets Journal of Virology (2017) doi |
| Chimeric hemagglutinin constructs induce broad protection against influenza B virus challenge in the mouse model Journal of Virology (2017) doi |
| Clinical Isolates of Human Coronavirus 229E Bypass the Endosome for Cell Entry Journal of Virology 91 (1) (2017) e01387-16 |
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| Computational prediction of the heterodimericand higher order structure of gpE1/gpE2 envelope glycoproteins encoded by the hepatitis C virus Journal of Virology (2017) doi |
| High-Confidence Protein–Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization Journal of the American Chemical Society (2017) doi |
| Can Relative Binding Free Energy Predict Selectivity of Reversible Covalent Inhibitors? Journal of the American Chemical Society (2017) doi |
| Discovery of a potent inhibitor class with high selectivity towards clostridial collagenases Journal of the American Chemical Society (2017) doi |
| How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1′ Pocket of Thermolysin Journal of the American Chemical Society (2017) doi |
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| CETP Inhibitory Activity of Chlorobenzyl Benzamides: QPLD Docking, Pharmacophore Mapping and Synthesis Letters in Drug Design & Discovery 14 (12) (2017) 1391-1400 doi |
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| Development of Novel Selective Pharmacophore for Tankyrase Inhibitors Letters in Drug Design & Discovery 14 (10) (2017) 1164-1175 doi |
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| Study of Structure-Active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods Molecular Informatics (2017) n/a-n/a doi |
| Generative Recurrent Networks for De Novo Drug Design Molecular Informatics (2017) doi |
| Ligand-based Modeling for the Prediction of Pharmacophore Features for Multi-targeted Inhibition of the Arachidonic Acid Cascade Molecular Informatics (2017) doi |
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| A Continuous Intestinal Absorption Model Based on the Convection-Diffusion Equation Molecular Pharmaceutics (2017) doi |
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| Aptabody-Aptatope Interactions in Aptablotting Assays Nanoscale (2017) doi |
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| MraY-antibiotic complex reveals details of tunicamycin mode of action Nat Chem Biol advance online publication (2017) doi |
| Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40 Nat Struct Mol Biol advance online publication (2017) doi |
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| A new bischromanone from the stems of Semecarpus caudata Natural Product Research (2017) 1-6 doi |
| Optimization Enhanced Genetic Algorithm-Support Vector Regression for the Prediction of Compound Retention Indices in Gas Chromatography Neurocomputing (2017) doi |
| A novel NMDA receptor positive allosteric modulator that acts via the transmembrane domain Neuropharmacology (2017) doi |
| Substantial protection against MPTP-associated Parkinson's neurotoxicity in vitro and in vivo by anti-cancer agent SU4312 via activation of MEF2D and inhibition of MAO-B Neuropharmacology (2017) doi |
| A First-in-Class Small-Molecule that Acts as a Dual Inhibitor of HDAC and PDE5 and that Rescues Hippocampal Synaptic Impairment in Alzheimer/'s Disease Mice Neuropsychopharmacology 42 (2) (2017) 524-539 doi |
| Synthesis and in vitro evaluation of zerumbone pendant derivatives: Potent candidates for anti-diabetic and anti-proliferative activities New Journal of Chemistry (2017) doi |
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| Inhibition of homologous phosphorolytic ribonucleases by citrate may represent an evolutionarily conserved communicative link between RNA degradation and central metabolism Nucleic Acids Research 45 (8) (2017) 4655-4666 doi |
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| Study of Structure and Permeability Relationship of Flavonoids in Caco-2 Cells Nutrients 9 (12) (2017) doi |
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| Identification of potential genetic causal variants for rheumatoid arthritis by whole-exome sequencing Oncotarget 8 (2017) 111119-111129 doi |
| Computational Study on the Comparative Open Journal of Medicinal Chemistry 7 (2017) 19-28 doi |
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