Application of semiempirical quantum chemical methods as a scoring function in docking.

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dc.contributor.authorVasilyev, Vladislav
dc.contributor.authorBliznyuk, Andrei
dc.date.accessioned2015-12-13T22:39:35Z
dc.date.available2015-12-13T22:39:35Z
dc.date.issued2004
dc.date.updated2015-12-11T09:50:49Z
dc.description.abstractA crucial point in docking simulations is the scoring function used for estimation of the target-ligand interaction energy. The usual practice is to employ fast but simplified empirical scoring functions. Rigorous quantum chemical methods are too slow to
dc.identifier.issn1432-881X
dc.identifier.urihttp://hdl.handle.net/1885/77846
dc.publisherSpringer
dc.sourceTheoretical Chemistry Accounts
dc.subjectKeywords: binding affinity; calculation; combinatorial library; conference paper; empiricism; energy transfer; methodology; molecular dynamics; quantum chemistry; scoring system Docking; MOZYME; Semiempirical
dc.titleApplication of semiempirical quantum chemical methods as a scoring function in docking.
dc.typeJournal article
local.bibliographicCitation.lastpage317
local.bibliographicCitation.startpage313
local.contributor.affiliationVasilyev, Vladislav, Administrative Division, ANU
local.contributor.affiliationBliznyuk, Andrei, Administrative Division, ANU
local.contributor.authoremailu4039196@anu.edu.au
local.contributor.authoruidVasilyev, Vladislav, u4039196
local.contributor.authoruidBliznyuk, Andrei, u9508300
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub6606
local.identifier.citationvolume112
local.identifier.doi10.1007/s00214-004-0589-9
local.identifier.scopusID2-s2.0-4944222323
local.identifier.uidSubmittedByMigrated
local.type.statusPublished Version

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