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PLoS Comput Biol. 2012 May;8(5):e1002499. doi: 10.1371/journal.pcbi.1002499. Epub 2012 May 31.

Accessible high-throughput virtual screening molecular docking software for students and educators.

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  • 1Boise State University, Boise, Idaho, United States of America.

Abstract

We survey low cost high-throughput virtual screening (HTVS) computer programs for instructors who wish to demonstrate molecular docking in their courses. Since HTVS programs are a useful adjunct to the time consuming and expensive wet bench experiments necessary to discover new drug therapies, the topic of molecular docking is core to the instruction of biochemistry and molecular biology. The availability of HTVS programs coupled with decreasing costs and advances in computer hardware have made computational approaches to drug discovery possible at institutional and non-profit budgets. This paper focuses on HTVS programs with graphical user interfaces (GUIs) that use either DOCK or AutoDock for the prediction of DockoMatic, PyRx, DockingServer, and MOLA since their utility has been proven by the research community, they are free or affordable, and the programs operate on a range of computer platforms.

PMID:
22693435
PMCID:
PMC3364939
DOI:
10.1371/journal.pcbi.1002499
[PubMed - indexed for MEDLINE]
Free PMC Article
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