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

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 t...

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Autores principales:	Reed B Jacob, Tim Andersen, Owen M McDougal
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2012
Materias:	Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/355a516f86ff4aba80a36e6a9f02555b
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spelling	oai:doaj.org-article:355a516f86ff4aba80a36e6a9f02555b2021-11-18T05:51:18ZAccessible high-throughput virtual screening molecular docking software for students and educators.1553-734X1553-735810.1371/journal.pcbi.1002499https://doaj.org/article/355a516f86ff4aba80a36e6a9f02555b2012-05-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/22693435/?tool=EBIhttps://doaj.org/toc/1553-734Xhttps://doaj.org/toc/1553-7358We 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.Reed B JacobTim AndersenOwen M McDougalPublic Library of Science (PLoS)articleBiology (General)QH301-705.5ENPLoS Computational Biology, Vol 8, Iss 5, p e1002499 (2012)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biology (General) QH301-705.5
spellingShingle	Biology (General) QH301-705.5 Reed B Jacob Tim Andersen Owen M McDougal Accessible high-throughput virtual screening molecular docking software for students and educators.
description	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.
format	article
author	Reed B Jacob Tim Andersen Owen M McDougal
author_facet	Reed B Jacob Tim Andersen Owen M McDougal
author_sort	Reed B Jacob
title	Accessible high-throughput virtual screening molecular docking software for students and educators.
title_short	Accessible high-throughput virtual screening molecular docking software for students and educators.
title_full	Accessible high-throughput virtual screening molecular docking software for students and educators.
title_fullStr	Accessible high-throughput virtual screening molecular docking software for students and educators.
title_full_unstemmed	Accessible high-throughput virtual screening molecular docking software for students and educators.
title_sort	accessible high-throughput virtual screening molecular docking software for students and educators.
publisher	Public Library of Science (PLoS)
publishDate	2012
url	https://doaj.org/article/355a516f86ff4aba80a36e6a9f02555b
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Accessible high-throughput virtual screening molecular docking software for students and educators.

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