| review article | Q7318358 |
| scholarly article | Q13442814 |
| P2093 | author name string | Hong-Xing Zhang | |
| Mihaly Mezei | |||
| Meng Cui | |||
| Xuan-Yu Meng | |||
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| P433 | issue | 2 | |
| P921 | main subject | drug discovery | Q1418791 |
| P304 | page(s) | 146-157 | |
| P577 | publication date | 2011-06-01 | |
| P1433 | published in | Current computer-aided drug design | Q27722415 |
| P1476 | title | Molecular docking: a powerful approach for structure-based drug discovery | |
| P478 | volume | 7 |
| Q36236507 | A 2D-QSAR and Grid-Independent Molecular Descriptor (GRIND) Analysis of Quinoline-Type Inhibitors of Akt2: Exploration of the Binding Mode in the Pleckstrin Homology (PH) Domain |
| Q64085390 | A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters |
| Q52575762 | A Novel Method for Drug Screen to Regulate G Protein-Coupled Receptors in the Metabolic Network of Alzheimer's Disease. |
| Q60046982 | A Novel Selective JAK2 Inhibitor Identified Using Pharmacological Interactions |
| Q92589923 | A Structure-Based Drug Discovery Paradigm |
| Q92107770 | A comprehensive review of computational techniques for the prediction of drug side effects |
| Q28541770 | A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites |
| Q51070839 | A fragment-based docking simulation for investigating peptide-protein bindings. |
| Q49226937 | A perspective on multi-target drug discovery and design for complex diseases. |
| Q92163956 | A prospective compound screening contest identified broader inhibitors for Sirtuin 1 |
| Q55432485 | A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model. |
| Q34830742 | A simple assay to screen antimicrobial compounds potentiating the activity of current antibiotics |
| Q38775661 | Advantages of Structure-Based Drug design Approaches in Neurological Disorders |
| Q101038765 | An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing perspectives |
| Q38398056 | An infrastructure to mine molecular descriptors for ligand selection on virtual screening |
| Q41696939 | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes. |
| Q28547120 | Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies |
| Q48260352 | Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors |
| Q58793231 | Antihyperlipidemic studies of newly synthesized phenolic derivatives: in silico and in vivo approaches |
| Q93016939 | Antimalarial Properties of Isoquinoline Derivative from Streptomyces hygroscopicus subsp. Hygroscopicus: An In Silico Approach |
| Q33710983 | Antinociceptive Activity of Borreria verticillata: In vivo and In silico Studies. |
| Q92486278 | Antioxidant and immunomodulatory activity induced by stevioside in liver damage: In vivo, in vitro and in silico assays |
| Q48622988 | Antiplatelet pyrazolopyridines derivatives: pharmacological, biochemical and toxicological characterization. |
| Q96348492 | Artocarpus altilis extracts as a food-borne pathogen and oxidation inhibitors: RSM, COSMO RS, and molecular docking approaches |
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| Q51304233 | AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking. |
| Q59111983 | Binding Mode Investigation of Polyphenols fromScrophulariaTargeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations |
| Q27318662 | Binding interaction of a gamma-aminobutyric acid derivative with serum albumin: an insight by fluorescence and molecular modeling analysis |
| Q64033788 | Binding of Pb-Melatonin and Pb-(Melatonin-metabolites) complexes with DMT1 and ZIP8: implications for lead detoxification |
| Q91928664 | Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes |
| Q46425156 | Biophysical and In Silico Studies of the Interaction between the Anti-Viral Agents Acyclovir and Penciclovir, and Human Serum Albumin |
| Q90529267 | Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening |
| Q55364398 | Chemical curation to improve data accuracy: recent development of the 3DMET database. |
| Q45953663 | Combinatorial In Silico Strategy towards Identifying Potential Hotspots during Inhibition of Structurally Identical HDAC1 and HDAC2 Enzymes for Effective Chemotherapy against Neurological Disorders. |
| Q36793086 | Computational Approach Towards Exploring Potential Anti-Chikungunya Activity of Selected Flavonoids |
| Q57161239 | Computational Modeling of Electrophysiology and Pharmacotherapy of Atrial Fibrillation: Recent Advances and Future Challenges |
| Q47761665 | Computational design of Phe-Tyr dipeptide and preparation, characterization, cytotoxicity studies of Phe-Tyr dipeptide loaded PLGA nanoparticles for the treatment of hypertension |
| Q26777448 | Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
| Q51323769 | Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers. |
| Q47889903 | Computer aided drug design and its application to the development of potential drugs for neurodegenerative disorders |
| Q46251798 | Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents |
| Q89647207 | Covalent Complex of DNA and Bacterial Topoisomerase: Implications in Antibacterial Drug Development |
| Q35230342 | Creating and virtually screening databases of fluorescently-labelled compounds for the discovery of target-specific molecular probes. |
| Q58774245 | Critical assessment of approaches for molecular docking to elucidate associations of HLA alleles with adverse drug reactions |
| Q50433350 | Demonstration of AutoDock as an Educational Tool for Drug Discovery. |
| Q42912169 | Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffolds |
| Q37631651 | Design, Synthesis and Antifungal Activity Evaluation of New Thiazolin-4-ones as Potential Lanosterol 14α-Demethylase Inhibitors |
| Q92465999 | Design, Synthesis, and Targeted Delivery of Fluorescent 1,2,4-Triazole-Peptide Conjugates to Pediatric Brain Tumor Cells |
| Q36451708 | Design, synthesis, and antihypertensive activity of curcumin-inspired compounds via ACE inhibition and vasodilation, along with a bioavailability study for possible benefit in cardiovascular diseases |
| Q39280559 | Development of Safe Drugs: The hERG Challenge. |
| Q64236159 | Different Ways of Doing the Same: Variations in the Two Last Steps of the Purine Biosynthetic Pathway in Prokaryotes |
| Q53314874 | Differential α-amylase/α-glucosidase inhibitory activities of plant-derived phenolic compounds: a virtual screening perspective for the treatment of obesity and diabetes. |
| Q39108426 | Discovery of HIV-1 integrase inhibitors: pharmacophore mapping, virtual screening, molecular docking, synthesis, and biological evaluation |
| Q92617788 | Discovery of Keap1-Nrf2 small-molecule inhibitors from phytochemicals based on molecular docking |
| Q89623775 | Discovery of Lonafarnib-Like Compounds: Pharmacophore Modeling and Molecular Dynamics Studies |
| Q27325512 | Discovery of Mer kinase inhibitors by virtual screening using Structural Protein-Ligand Interaction Fingerprints |
| Q91582013 | Dissociation of natriuresis and diuresis by oxytocin molecular forms in rats |
| Q36263680 | Docking into Mycobacterium tuberculosis Thioredoxin Reductase Protein Yields Pyrazolone Lead Molecules for Methicillin-Resistant Staphylococcus aureus |
| Q99709300 | Drug Repositioning: New Approaches and Future Prospects for Life-Debilitating Diseases and the COVID-19 Pandemic Outbreak |
| Q41847602 | Drug Repurposing of the Anthelmintic Niclosamide to Treat Multidrug-Resistant Leukemia. |
| Q58758066 | Eleutheroside B1 mediates its anti-influenza activity through POLR2A and N-glycosylation |
| Q90747772 | Ellagic Acid, Kaempferol, and Quercetin from Acacia nilotica: Promising Combined Drug With Multiple Mechanisms of Action |
| Q42381217 | Ensemble-based docking: From hit discovery to metabolism and toxicity predictions |
| Q40266719 | Epitopes rationally selected through computational analyses induce T-cell proliferation in mice and are recognized by serum from individuals infected with Schistosoma mansoni. |
| Q40100602 | Eugenol exhibits anti-virulence properties by competitively binding to quorum sensing receptors |
| Q55229082 | Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations. |
| Q51515408 | Exponential repulsion improves structural predictability of molecular docking. |
| Q35158672 | Focused chemical libraries--design and enrichment: an example of protein-protein interaction chemical space |
| Q57162600 | G-quadruplex virtual drug screening: A review |
| Q57008795 | Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS |
| Q91763848 | Getting Docking into Shape Using Negative Image-Based Rescoring |
| Q39585497 | Haptic-driven applications to molecular modeling: state-of-the-art and perspectives |
| Q57190974 | Hemozoin inhibiting 2-phenylbenzimidazoles active against malaria parasites |
| Q90464896 | Identification of Natural Compounds against Neurodegenerative Diseases Using In Silico Techniques |
| Q92447760 | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among Moringa oleifera Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| Q39115190 | Identification of a novel putative inhibitor of the Plasmodium falciparum purine nucleoside phosphorylase: exploring the purine salvage pathway to design new antimalarial drugs |
| Q92606226 | Identification of novel antifungal agents: antimicrobial evaluation, SAR, ADME-Tox and molecular docking studies of a series of imidazole derivatives |
| Q51604040 | Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps. |
| Q54963827 | Improving Docking Performance Using Negative Image-Based Rescoring. |
| Q92729474 | In silico and in vitro evaluation of tetrahydropyridine compounds as efflux inhibitors in Mycobacterium abscessus |
| Q48315000 | In silico characterization of enantioselective molecularly imprinted binding sites. |
| Q99545642 | In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line |
| Q38968891 | In silico frameworks for systematic pre-clinical screening of potential anti-leukemia therapeutics |
| Q64979021 | In silico identification of albendazole as a quorum sensing inhibitor and its in vitro verification using CviR and LasB receptors based assay systems. |
| Q36837816 | In silico methods for drug repurposing and pharmacology |
| Q89314598 | In silico screening of isocitrate lyase for novel anti-buruli ulcer natural products originating from Africa |
| Q38638421 | In silico studies in drug research against neurodegenerative diseases |
| Q47554064 | Inhibition of Human Immunodeficiency Type 1 Virus (HIV-1) Life Cycle by Different Egg White Lysozymes |
| Q38814898 | Innovative computer-aided methods for the discovery of new kinase ligands |
| Q50785975 | Insight into human protease activated receptor-1 as anticancer target by molecular modelling. |
| Q34967191 | Integrating virtual and biochemical screening for protein tyrosine phosphatase inhibitor discovery. |
| Q57928149 | Investigation of the anti-TB potential of selected propolis constituents using a molecular docking approach |
| Q88518698 | Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data? |
| Q28833848 | Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target? |
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| Q89612913 | Molecular Cloning of an Amino Acid Permease Gene and Structural Characterization of the Protein in Common Bean (Phaseolus vulgaris L.). |
| Q47159353 | Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha |
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| Q35096124 | Multipose binding in molecular docking. |
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| Q64988905 | Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease. |
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| Q55155287 | Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking. |
| Q33900947 | Predicting perfect drug candidates: Molecular docking 2.0. |
| Q38615603 | Prediction of antibody structural epitopes via random peptide library screening and next generation sequencing |
| Q47664234 | Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals. |
| Q90153399 | Proposing the Promiscuous Protein Structures in JNK1 and JNK3 for Virtual Screening in Pursuit of Potential Leads |
| Q39675574 | Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches |
| Q90113937 | Reactive Oxygen Species (ROS)-Sensitive Prodrugs of the Tyrosine Kinase Inhibitor Crizotinib |
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| Q97527223 | The In Silico Characterization of a Salicylic Acid Analogue Coding Gene Clusters in Selected Pseudomonas fluorescens Strains |
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