Comparative evaluation of eight docking tools for docking and virtual screening accuracy
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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DOI：
10.1002/prot.20149
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发表时间：
2004-11-01
影响因子：
2.9
通讯作者：
Rognan, D
中科院分区：
文献类型：
--
作者：
Kellenberger, E;Rodrigo, J;Rognan, D
八个对接程序（DOCK，FLEXX，FRED，GLIDE，GOLD，SLIDE，SURFLEX和QXP），可用于单配体对接或数据库筛选已被比较，其倾向于恢复100个小分子量配体的X射线姿态，并为他们的能力，以区分已知的抑制剂的酶（胸苷激酶）从随机选择的“药物样”分子。有趣的是，发现这两种性质是相关的，因为显示最佳对接准确性的工具（GLIDE，GOLD和SURFLEX）在虚拟筛选实验中对已知抑制剂进行排名时也是最成功的。此外，目前的研究查明一些物理化学描述符的配体或其同源蛋白结合位点，通常会导致对接/评分不准确。(C)2004 Wiley-Liss，Inc.
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.