AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Journal of Computational ChemistryVolume 31, Issue 2 p. 455-461 Software News and Updates AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading Oleg Trott, Oleg Trott Department of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaSearch for more papers by this authorArthur J. Olson, Corresponding Author Arthur J. Olson olson@scripps.edu Department of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaSearch for more papers by this author Oleg Trott, Oleg Trott Department of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaSearch for more papers by this authorArthur J. Olson, Corresponding Author Arthur J. Olson olson@scripps.edu Department of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, CaliforniaSearch for more papers by this author First published: 04 June 2009 https://doi.org/10.1002/jcc.21334Citations: 819Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract 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. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 Citing Literature Volume31, Issue230 January 2010Pages 455-461 RelatedInformation