Application of semiempirical quantum chemical methods as a scoring function in docking.
| dc.contributor.author | Vasilyev, Vladislav | |
| dc.contributor.author | Bliznyuk, Andrei | |
| dc.date.accessioned | 2015-12-13T22:39:35Z | |
| dc.date.available | 2015-12-13T22:39:35Z | |
| dc.date.issued | 2004 | |
| dc.date.updated | 2015-12-11T09:50:49Z | |
| dc.description.abstract | A 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.issn | 1432-881X | |
| dc.identifier.uri | http://hdl.handle.net/1885/77846 | |
| dc.publisher | Springer | |
| dc.source | Theoretical Chemistry Accounts | |
| dc.subject | Keywords: binding affinity; calculation; combinatorial library; conference paper; empiricism; energy transfer; methodology; molecular dynamics; quantum chemistry; scoring system Docking; MOZYME; Semiempirical | |
| dc.title | Application of semiempirical quantum chemical methods as a scoring function in docking. | |
| dc.type | Journal article | |
| local.bibliographicCitation.lastpage | 317 | |
| local.bibliographicCitation.startpage | 313 | |
| local.contributor.affiliation | Vasilyev, Vladislav, Administrative Division, ANU | |
| local.contributor.affiliation | Bliznyuk, Andrei, Administrative Division, ANU | |
| local.contributor.authoruid | Vasilyev, Vladislav, u4039196 | |
| local.contributor.authoruid | Bliznyuk, Andrei, u9508300 | |
| local.description.notes | Imported from ARIES | |
| local.description.refereed | Yes | |
| local.identifier.absfor | 030701 - Quantum Chemistry | |
| local.identifier.ariespublication | MigratedxPub6606 | |
| local.identifier.citationvolume | 112 | |
| local.identifier.doi | 10.1007/s00214-004-0589-9 | |
| local.identifier.scopusID | 2-s2.0-4944222323 | |
| local.type.status | Published Version |