期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 31, 期 2, 页码 455-461出版社
WILEY
DOI: 10.1002/jcc.21334
关键词
AutoDock; molecular docking; virtual screening; computer-aided drug design; multithreading; scoring function
资金
- NIH [2R01GM069832]
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
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