Identification of a minimal subset of receptor conformations for improved multiple conformation docking and two-step scoring
DC Field | Value | Language |
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dc.contributor.author | Yoon S | - |
dc.contributor.author | Welsh WJ | - |
dc.date.accessioned | 2022-04-19T11:46:49Z | - |
dc.date.available | 2022-04-19T11:46:49Z | - |
dc.date.issued | 2004-01 | - |
dc.identifier.issn | 0095-2338 | - |
dc.identifier.issn | 1520-5142 | - |
dc.identifier.uri | https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/148990 | - |
dc.description.abstract | Docking and scoring are critical issues in virtual drug screening methods. Fast and reliable methods are required for the prediction of binding affinity especially when applied to a large library of compounds. The implementation of receptor flexibility and refinement of scoring functions for this purpose are extremely challenging in terms of computational speed. Here we propose a knowledge-based multiple-conformation docking method that efficiently accommodates receptor flexibility thus permitting reliable virtual screening of large compound libraries. Starting with a small number of active compounds, a preliminary docking operation is conducted on a large ensemble of receptor conformations to select the minimal subset of receptor conformations that provides a strong correlation between the experimental binding affinity (e.g., K-i, IC50) and the docking score. Only this subset is used for subsequent multiple-conformation docking of the entire data set of library (test) compounds. In conjunction with the multiple-conformation docking procedure, a two-step scoring scheme is employed by which the optimal scoring geometries obtained from the multiple-conformation docking are re-scored by a molecular mechanics energy function including desolvation terms. To demonstrate the feasibility of this approach, we applied thi | - |
dc.format.extent | 9 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Identification of a minimal subset of receptor conformations for improved multiple conformation docking and two-step scoring | - |
dc.type | Article | - |
dc.publisher.location | 미국 | - |
dc.identifier.doi | 10.1021/ci0341619 | - |
dc.identifier.scopusid | 2-s2.0-1542741046 | - |
dc.identifier.wosid | 000188794600010 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, v.44, no.1, pp 88 - 96 | - |
dc.citation.title | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | - |
dc.citation.volume | 44 | - |
dc.citation.number | 1 | - |
dc.citation.startPage | 88 | - |
dc.citation.endPage | 96 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/ci0341619 | - |
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