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Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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Evaluation of Docking Performance: Comparative Data on Docking Algorithms
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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Comparison of Automated Docking Programs as Virtual Screening Tools
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Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
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A Critical Assessment of Docking Programs and Scoring Functions
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Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
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Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling
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Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets.
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METADOCK: A parallel metaheuristic schema for virtual screening methods
inferred← citeshttps://doi.org/10.1186/s13015-015-0034-8openalex-snapshot
MoDock: A multi-objective strategy improves the accuracy for molecular docking
inferred← citeshttps://doi.org/10.1186/s40064-016-1844-yopenalex-snapshot
Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach
inferred← citeshttps://doi.org/10.1371/journal.pone.0026039openalex-snapshot
Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling
inferred← citeshttps://doi.org/10.1371/journal.pone.0070661openalex-snapshot
Fast Docking on Graphics Processing Units via Ray-Casting
inferred← citeshttps://doi.org/10.1517/17460441.3.5.579openalex-snapshot
Designing a ligand for pharmaceutical purposes
inferred← citeshttps://doi.org/10.17760/d20000023openalex-snapshot
Evidence for multilayer nanoscale enzyme active sites
inferred← citeshttps://doi.org/10.2174/0109298673296749240207115303openalex-snapshot
Structural-based Study to Identify the Repurposed Candidates against Bacterial Infections
inferred← citeshttps://doi.org/10.2174/1381612811319120005openalex-snapshot
Scoring Functions for Prediction of Protein-Ligand Interactions
inferred← citeshttps://doi.org/10.2174/1381612811319120007openalex-snapshot
Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
inferred← citeshttps://doi.org/10.2174/1570180817999200730164222openalex-snapshot
In Silico Anticancer Evaluation, Molecular Docking and Pharmacophore Modeling of Flavonoids against Various Cancer Targets
inferred← citeshttps://doi.org/10.2174/1573406416666191227120425openalex-snapshot
Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy
inferred← citeshttps://doi.org/10.2174/157340909787580863openalex-snapshot
Computational Intelligence Methods for Docking Scores
inferred← citeshttps://doi.org/10.2174/157340911793743565openalex-snapshot
Optimization Methods for Virtual Screening on Novel Computational Architectures
inferred← citeshttps://doi.org/10.22159/ijap.2024v16i5.51538openalex-snapshot
HESPERETIN DERIVATIVES AS PPAR γ AGONIST: A PHARMACOPHORE APPROACH
inferred← citeshttps://doi.org/10.22159/ijpps.2018v10i3.22735openalex-snapshot
STRUCTURAL EXPLORATION AND PHARMACOPHORIC INVESTIGATION OF PYRAZOLE BASED ANALOGS AS NOVEL HISTONE DEACETYLASE 1 INHIBITOR USING COMBINATORIAL STUDIES
inferred← citeshttps://doi.org/10.22159/ijpps.2021v13i8.41956openalex-snapshot
DATABASE ENRICHMENTS OF MAO-B THROUGH ENSEMBLE DOCKING
inferred← citeshttps://doi.org/10.26481/dis.20141008jdopenalex-snapshot
Application of in-silico approaches to cardiovascular disease
inferred← citeshttps://doi.org/10.29228/jrp.305openalex-snapshot
Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus
inferred← citeshttps://doi.org/10.3389/fmolb.2018.00022openalex-snapshot
Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes
inferred← citeshttps://doi.org/10.3389/fnmol.2017.00357openalex-snapshot
Combinatorial In Silico Strategy towards Identifying Potential Hotspots during Inhibition of Structurally Identical HDAC1 and HDAC2 Enzymes for Effective Chemotherapy against Neurological Disorders
inferred← citeshttps://doi.org/10.3389/fphar.2019.01628openalex-snapshot
Significance of Ligand-Anchored Polymers for Drug Targeting in the Treatment of Colonic Disorders
inferred← citeshttps://doi.org/10.3390/molecules27010110openalex-snapshot
Superfast Synthesis of Stabilized Silver Nanoparticles Using Aqueous Allium sativum (Garlic) Extract and Isoniazid Hydrazide Conjugates: Molecular Docking and In-Vitro Characterizations
inferred← citeshttps://doi.org/10.3390/ph15070866openalex-snapshot
Computational Methods in Cooperation with Experimental Approaches to Design Protein Tyrosine Phosphatase 1B Inhibitors in Type 2 Diabetes Drug Design: A Review of the Achievements of This Century
inferred← citeshttps://doi.org/10.3762/bjoc.12.267openalex-snapshot
Computational methods in drug discovery
inferred← citeshttps://doi.org/10.37867/te140245openalex-snapshot
SYNTHESIS, CHARACTERIZATION AND ANTIMICROBIAL SCREENING OF SOME NEW ISOXAZOLE DERIVATIVES INCORPORATING 6, 8-DIBROMO-2-METHYLQUINAZOLIN-4-ONE MOIETY
inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch044openalex-snapshot
Rational Drug Design Rational Drug Design
inferred← citeshttps://doi.org/10.4155/fmc.11.63openalex-snapshot
Software and Resources for Computational Medicinal Chemistry
inferred← citeshttps://doi.org/10.48550/arxiv.1806.03118openalex-snapshot
High-throughput free energies and water maps for drug discovery by molecular density functional theory
inferred← citeshttps://doi.org/10.51248/.v41i2.1038openalex-snapshot
In silico docking analysis of selective bioactive compounds of Phyllanthus acidusaqueousfruit extractagainst MAPK1
inferred← citeshttps://doi.org/10.51415/10321/1751openalex-snapshot
Computational and micro-analytical techniques to study the in vitro and in silico models of novel therapeutic drugs
inferred← citeshttps://doi.org/10.51415/10321/2617openalex-snapshot
Computational studies on the identification and analyses of p53 cancer associated mutations
inferred← citeshttps://doi.org/10.57709/5135066openalex-snapshot
Using Molecular Dynamics to Elucidate the Mechanism of Cyclophilin
inferred← citeshttps://doi.org/10.5772/intechopen.83539openalex-snapshot
Computational Biology and Chemistry
inferred← citeshttps://doi.org/10.5772/intechopen.90191openalex-snapshot
Biological Evaluation and Molecular Docking Studies of Benzalkonium Ibuprofenate
inferred← citeshttps://doi.org/10.6026/97320630009629openalex-snapshot
Molecular docking of Glyceroneogenesis pathway intermediates with Peroxisome Proliferator-Activated Receptor-Alpha (PPAR-α)
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