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

@article{citeulike:4891923, 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. {\copyright} 2009 Wiley Periodicals, Inc. J Comput Chem 2009}, address = {Department of Molecular Biology, The Scripps Research Institute, La Jolla, California}, author = {Trott, Oleg and Olson, Arthur J.}, citeulike-article-id = {4891923}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.21334}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/122439542/ABSTRACT}, doi = {10.1002/jcc.21334}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {docking}, number = {9999}, pages = {NA+}, posted-at = {2009-07-17 11:07:51}, priority = {2}, title = {AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading}, url = {http://dx.doi.org/10.1002/jcc.21334}, volume = {9999}, year = {2009} }

TY - JOUR ID - citeulike:4891923 L3 - citeulike-article-id:4891923 N2 - 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 2009 IS - 9999 JF - Journal of Computational Chemistry SN - 1096-987X AD - Department of Molecular Biology, The Scripps Research Institute, La Jolla, California TI - AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading VL - 9999 SP - NA KW - docking AU - Trott, Oleg AU - Olson, Arthur PY - 2009/// UR - http://dx.doi.org/10.1002/jcc.21334 ER -