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

Oleg Trott; Arthur J. Olson · Journal of Computational Chemistry · 2009

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Author / responsible party
Oleg Trott; Arthur J. Olson
Publisher
Journal of Computational Chemistry
Year
2009
Language
English

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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.

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APA 7

Trott, O. & Olson, A. J. (2009). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. https://doi.org/10.1002/jcc.21334

MLA

Trott, Oleg, and Arthur J. Olson. "AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading." 2009. https://doi.org/10.1002/jcc.21334.

Chicago

Trott, Oleg and Arthur J. Olson. 2009. "AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.". https://doi.org/10.1002/jcc.21334.

Harvard

Trott, O. and Olson, A. J. 2009, AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading, Journal of Computational Chemistry, available at: https://doi.org/10.1002/jcc.21334 [Accessed 7 Aug. 2026].

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Title
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Author / contributors
Oleg Trott; Arthur J. Olson
Publisher
Journal of Computational Chemistry
Publication year
2009
Language
English

Subjects

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AutoDock; Multithreading; Computer science; Parallel computing; Grid; Software; Docking (animal); Operating system; Mathematics; Chemistry; Thread (computing); Geometry
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