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dc.contributor.author김덕수-
dc.date.accessioned2018-03-23T04:36:36Z-
dc.date.available2018-03-23T04:36:36Z-
dc.date.issued2013-11-
dc.identifier.citationJournal of Computational Chemistry , 2013, 34(30), P.2647-2656en_US
dc.identifier.issn0192-8651-
dc.identifier.issn1096-987X-
dc.identifier.urihttps://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23438-
dc.description.abstractIn this article, an enhanced version of GalaxyDock protein-ligand docking program is introduced. GalaxyDock performs conformational space annealing (CSA) global optimization to find the optimal binding pose of a ligand both in the rigid-receptor mode and the flexible-receptor mode. Binding pose prediction has been improved compared to the earlier version by the efficient generation of high-quality initial conformations for CSA using a predocking method based on a beta-complex derived from the Voronoi diagram of receptor atoms. Binding affinity prediction has also been enhanced by using the optimal combination of energy components, while taking into consideration the energy of the unbound ligand state. The new version has been tested in terms of binding mode prediction, binding affinity prediction, and virtual screening on several benchmark sets, showing improved performance over the previous version and AutoDock, on which the GalaxyDock energy function is based. GalaxyDock2 also performs better than or comparable to other state-of-the-art docking programs. GalaxyDock2 is freely available at http://galaxy.seoklab.org/softwares/galaxydock.html. (c) 2013 Wiley Periodicals, Inc.en_US
dc.description.sponsorshipContract/grant sponsor: NRF; Contract/grant numbers: 2011-0012456; 2011-0030932; 2012M3C1A6035362; 2013R1A2A1A09012229 (W.-H. S., C.S.)Contract/grant sponsor: NRF; Contract/grant number: 2012R1A2A1A 05026395 (J.-K.K., D.-S.K.)Contract/grant sponsor: Ministry of Knowledge Economy, Korea; Contract/grant number: 10040176 (J.-K.K., D.-S.K.)en_US
dc.language.isoenen_US
dc.publisherWiley-Blackwellen_US
dc.subjectprotein-ligand dockingen_US
dc.subjectVoronoi diagramen_US
dc.subjectbeta-complexen_US
dc.subjectreceptor flexibilityen_US
dc.subjectconformational space annealingen_US
dc.titleGalaxyDock2: Protein-Ligand Docking Using Beta-Complex and Global Optimizationen_US
dc.typeArticleen_US
dc.relation.no30-
dc.relation.volume34-
dc.identifier.doi10.1002/jcc.23438-
dc.relation.page2647-2656-
dc.relation.journalJOURNAL OF COMPUTATIONAL CHEMISTRY-
dc.contributor.googleauthorShin, Woong-Hee-
dc.contributor.googleauthorKim, Jae-Kwan-
dc.contributor.googleauthorSeok, Chaok-
dc.contributor.googleauthorKim, Deok-Soo-
dc.relation.code2013010602-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDIVISION OF MECHANICAL ENGINEERING-
dc.identifier.piddskim-
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COLLEGE OF ENGINEERING[S](공과대학) > MECHANICAL ENGINEERING(기계공학부) > Articles
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