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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Article first published online: 4 JUN 2009
DOI: 10.1002/jcc.21334
Copyright © 2009 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Additional Information
How to Cite
Trott, O. and Olson, A. J. (2010), AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem., 31: 455–461. doi: 10.1002/jcc.21334
Publication History
- Issue published online: 9 DEC 2009
- Article first published online: 4 JUN 2009
- Manuscript Accepted: 21 APR 2009
- Manuscript Received: 3 MAR 2009
Funded by
- NIH. Grant Number: 2R01GM069832
- Abstract
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- References
- Cited By
Keywords:
- AutoDock;
- molecular docking;
- virtual screening;
- computer-aided drug design;
- multithreading;
- scoring function
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