AutoDock Vina : Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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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.
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| Authors: | ; |
|---|---|
| Published in: | Journal of Computational Chemistry, vol. 31, no. 2, pp. 455-461 |
| Publication date: | 04/06/2009 |
| Publisher: | Wiley |
| Document type: | Article |
| Language: | English |
| DOI: | 10.1002/jcc.21334 |
| ISSN: | 0192-8651, 1096-987X |
| Open access: | Open access Bronze: free to read at the publisher, without an open license – Journal of Computational Chemistry |
| Cited by: | 38,124 |
| Subjects: |
Computational Drug Discovery Methods
(Physical Sciences > Computer Science > Computational Theory and Mathematics)
Advanced Chemical Physics Studies
(Physical Sciences > Physics and Astronomy > Atomic and Molecular Physics, and Optics)
Protein Structure and Dynamics
(Life Sciences > Biochemistry, Genetics and Molecular Biology > Molecular Biology)
|
| Identifiers: | OpenAlex W2134967712 · PMID 19499576 |
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