Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 31, Issue 2, Pages 455-461Publisher
WILEY
DOI: 10.1002/jcc.21334
Keywords
AutoDock; molecular docking; virtual screening; computer-aided drug design; multithreading; scoring function
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Funding
- NIH [2R01GM069832]
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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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