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Evaluation of Different Virtual Screening Programs for Docking in a Charged Binding Pocket
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Flexible protein–ligand docking by global energy optimization in internal coordinates
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Flexible protein–ligand docking by global energy optimization in internal coordinates
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Flexible docking using tabu search and an empirical estimate of binding affinity
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Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
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High throughput docking for library design and library prioritization
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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
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Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
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FDS: Flexible ligand and receptor docking with a continuum solvent model and soft‐core energy function
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A smooth permittivity function for Poisson–Boltzmann solvation methods
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Principles of docking: An overview of search algorithms and a guide to scoring functions
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Improved protein–ligand docking using GOLD
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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Modeling protein recognition of carbohydrates
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Knowledge-based scoring function to predict protein-ligand interactions
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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
inferredcites →https://doi.org/10.1007/s10822-006-9060-4openalex-snapshot
Development and validation of a modular, extensible docking program: DOCK 5
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A geometric approach to macromolecule-ligand interactions
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Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming
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High-throughput docking as a source of novel drug leads
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Probing Molecular Docking in a Charged Model Binding Site
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A Model Binding Site for Testing Scoring Functions in Molecular Docking
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Principles of Data Mining
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Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
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LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
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High-throughput docking for lead generation
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Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme
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SMALL MOLECULE BINDING TO AN ARTIFICIALLY CREATED CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE
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Identification of Small-Molecule Inhibitors of Human Angiogenin and Characterization of Their Binding Interactions Guided by Computational Docking
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On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
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Supervised Consensus Scoring for Docking and Virtual Screening
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm001090lopenalex-snapshot
A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities
inferredcites →https://doi.org/10.1021/jm0100279openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm0203783openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm020406hopenalex-snapshot
Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
inferredcites →https://doi.org/10.1021/jm0302997openalex-snapshot
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm030827eopenalex-snapshot
Discovery of a Potent and Selective Protein Kinase CK2 Inhibitor by High-Throughput Docking
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Interaction of Noncompetitive Inhibitors with an Immobilized α3β4 Nicotinic Acetylcholine Receptor Investigated by Affinity Chromatography, Quantitative−Structure Activity Relationship Analysis, and Molecular Docking
inferredcites →https://doi.org/10.1021/jm049798dopenalex-snapshot
Comparison of Automated Docking Programs as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm990073xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp001177iopenalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008128723048openalex-snapshot
Ligand-receptor docking with the Mining Minima optimizer
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1023/a:1016366013656openalex-snapshot
Modified AutoDock for accurate docking of protein kinase inhibitors
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1023/b:jcam.0000004604.87558.02openalex-snapshot
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling
inferredcites →https://doi.org/10.1023/b:jcam.0000047812.39758.abopenalex-snapshot
Evaluation and application of multiple scoring functions for a virtual screening experiment
inferredcites →https://doi.org/10.1038/355371a0openalex-snapshot
A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1287147openalex-snapshot
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inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
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inferredcites →https://doi.org/10.2174/1568026054637683openalex-snapshot
Hierarchical Docking of Databases of Multiple Ligand Conformations
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