DOVIS: an implementation for high-throughput virtual screening using AutoDock.

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dc.contributor.authorZhang, Shuxing
dc.contributor.authorKumar, Kamal
dc.contributor.authorJiang, Xiaohui
dc.contributor.authorWallqvist, Anders
dc.contributor.authorReifman, Jaques
dc.date.accessioned2020-02-10T17:17:57Z
dc.date.available2020-02-10T17:17:57Z
dc.date.issued2008-03-27
dc.description.abstractMolecular docking based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated In addition to the selection of a sound docking strategy with appropriate scoring functions another technical challenge is to in silico screen millions of compounds in a reasonable time To meet this challenge it is necessary to use high performance computing HPC platforms and techniques However the development of an integrated HPC system that makes efficient use of its elements is not trivial
dc.identifier.urihttp://dx.doi.org/10.1186/1471-2105-9-126
dc.identifier.urihttps://lib.digitalsquare.io/xmlui/handle/123456789/25415
dc.relation.uriBMC bioinformatics
dc.titleDOVIS: an implementation for high-throughput virtual screening using AutoDock.en
dcterms.abstractMolecular docking based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated In addition to the selection of a sound docking strategy with appropriate scoring functions another technical challenge is to in silico screen millions of compounds in a reasonable time To meet this challenge it is necessary to use high performance computing HPC platforms and techniques However the development of an integrated HPC system that makes efficient use of its elements is not trivial
dcterms.contributorZhang, Shuxing
dcterms.contributorKumar, Kamal
dcterms.contributorJiang, Xiaohui
dcterms.contributorWallqvist, Anders
dcterms.contributorReifman, Jaques
dcterms.identifierhttp://dx.doi.org/10.1186/1471-2105-9-126
dcterms.relationBMC bioinformatics
dcterms.titleDOVIS: an implementation for high-throughput virtual screening using AutoDock.en
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