Comparative evaluation of eight docking tools for docking and virtual screening accuracy

被引:476
作者
Kellenberger, E [1 ]
Rodrigo, J [1 ]
Muller, P [1 ]
Rognan, D [1 ]
机构
[1] CNRS, Bioinformat Grp, Lab Pharmacochim Commun Cellulaire, UMR7081, F-67400 Illkirch Graffenstaden, France
关键词
docking; scoring; virtual screening; PDB; drug design;
D O I
10.1002/prot.20149
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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. (C) 2004 Wiley-Liss, Inc.
引用
收藏
页码:225 / 242
页数:18
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