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dc.contributor.author이기천-
dc.date.accessioned2016-10-31T00:56:35Z-
dc.date.available2016-10-31T00:56:35Z-
dc.date.issued2015-04-
dc.identifier.citationPLOS ONE, v. 10, NO 4, Page. 122787-122787en_US
dc.identifier.issn1932-6203-
dc.identifier.urihttp://journals.plos.org/plosone/article?id=10.1371/journal.pone.0122787-
dc.identifier.urihttp://hdl.handle.net/20.500.11754/24001-
dc.description.abstractStructure-based virtual screening is one of the most important and common computational methods for the identification of predicted hit at the beginning of drug discovery. Pocket recognition and definition is frequently a prerequisite of structure-based virtual screening, reducing the search space of the predicted protein-ligand complex. In this paper, we present an optimal ligand shape descriptor for a pocket recognition algorithm based on the beta-shape, which is a derivative structure of the Voronoi diagram of atoms. We investigate six candidates for a shape descriptor for a ligand using statistical analysis: the minimum enclosing sphere, three measures from the principal component analysis of atoms, the van der Waals volume, and the beta-shape volume. Among them, the van der Waals volume of a ligand is the optimal shape descriptor for pocket recognition and best tunes the pocket recognition algorithm based on the beta-shape for efficient virtual screening. The performance of the proposed algorithm is verified by a benchmark test.en_US
dc.description.sponsorshipJ-KK, C-IW, JC, and D-SK were supported by the National Research Foundation grant funded by MSIP (No. 2012R1A2A1A05026395), Republic of Korea. KL was supported by the grant (201400000002667) funded by Small and Medium Business Administration (SMBA), Republic of Korea. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.en_US
dc.language.isoenen_US
dc.publisherPUBLIC LIBRARY SCIENCEen_US
dc.subjectDRUG DISCOVERYen_US
dc.subjectBINDING-SITESen_US
dc.subjectVORONOI-DIAGRAMen_US
dc.subjectMOLECULAR RECOGNITIONen_US
dc.subjectQUASI-TRIANGULATIONen_US
dc.subjectPROTEIN SURFACESen_US
dc.subjectDOCKINGen_US
dc.subjectCAVITIESen_US
dc.subjectINHIBITORSen_US
dc.subjectCOMPLEXen_US
dc.titleOptimal Ligand Descriptor for Pocket Recognition Based on the Beta-Shapeen_US
dc.typeArticleen_US
dc.relation.no4-
dc.relation.volume10-
dc.identifier.doi10.1371/journal.pone.0122787-
dc.relation.page122787-122787-
dc.relation.journalPLOS ONE-
dc.contributor.googleauthorKim, Jae-Kwan-
dc.contributor.googleauthorWon, Chung-In-
dc.contributor.googleauthorCha, Jehyun-
dc.contributor.googleauthorLee, Kichun-
dc.contributor.googleauthorKim, Deok-Soo-
dc.relation.code2015008685-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDEPARTMENT OF INDUSTRIAL ENGINEERING-
dc.identifier.pidskylee-


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