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Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions

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dc.contributor.authorJoce, C.
dc.contributor.authorStahl, J.
dc.contributor.authorShridhar, M.
dc.contributor.authorHutchinson, M.
dc.contributor.authorWatkins, L.
dc.contributor.authorFedichev, P.
dc.contributor.authorYin, H.
dc.date.issued2010
dc.description.abstractIncreasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology to the identification of inhibitors of the TLR4/MD-2 interaction.
dc.description.statementofresponsibilityCatherine Joce, Joshua A. Stahl, Mitesh Shridhar, Mark R. Hutchinson, Linda R. Watkins, Peter O. Fedichev and Hang Yin
dc.description.urihttp://www.elsevier.com/wps/find/journaldescription.cws_home/972/description#description
dc.identifier.citationBioorganic and Medicinal Chemistry Letters, 2010; 20(18):5411-5413
dc.identifier.doi10.1016/j.bmcl.2010.07.103
dc.identifier.issn0960-894X
dc.identifier.issn1464-3405
dc.identifier.orcidHutchinson, M. [0000-0003-2154-5950]
dc.identifier.urihttp://hdl.handle.net/2440/62210
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.rightsCopyright 2010 Elsevier Ltd. All rights reserved.
dc.source.urihttps://doi.org/10.1016/j.bmcl.2010.07.103
dc.subjectVirtual screening
dc.subjectProtein–protein interactions
dc.subjectTLR4
dc.subjectMD-2
dc.titleApplication of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions
dc.typeJournal article
pubs.publication-statusPublished

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