Comparative evaluation of eight docking tools for docking and virtual screening accuracy
Jan 1, 2004·
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Kellenberger, E.
Rodrigo, J.
Muller, P.
Rognan, D.
Abstract
Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP) that can be used for either single-ligand docking or database screening have been compared for their propensity to recover the X-ray pose of 100 small-molecular-weight ligands, and for their capacity to discriminate known inhibitors of an enzyme (thymidine kinase) from randomly chosen “drug-like” molecules. Interestingly, both properties are found to be correlated, since the tools showing the best docking accuracy (GLIDE, GOLD, and SURFLEX) are also the most successful in ranking known inhibitors in a virtual screening experiment. Moreover, the current study pinpoints some physicochemical descriptors of either the ligand or its cognate protein-binding site that generally lead to docking/scoring inaccuracies. Proteins 2004. © 2004 Wiley-Liss, Inc.
Type
Publication
Comparative evaluation of eight docking tools for docking and virtual screening accuracy, Proteins: Structure, Function, and Bioinformatics 2004 57 (2), 225-242