Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading

被引：19182

作者：

Trott, Oleg ^{[1
]}

Olson, Arthur J. ^{[1
]}

机构：

[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2010年 / 31卷 / 02期

关键词：

AutoDock; molecular docking; virtual screening; computer-aided drug design; multithreading; scoring function; BINDING AFFINITIES; PDBBIND DATABASE; LIGAND;

D O I：

10.1002/jcc.21334

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously developed in our lab (AutoDock 4), while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set used in AutoDock 4 development. Further speed-up is achieved from parallelism, by using multithreading on multicore machines. AutoDock Vina automatically calculates the grid maps and clusters the results in a way transparent to the user. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 455-461, 2010

引用

页码：455 / 461

页数：7

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