Full metadata record
DC FieldValueLanguage
dc.contributor.authorYang, JMen_US
dc.contributor.authorShen, TWen_US
dc.date.accessioned2014-12-08T15:25:40Z-
dc.date.available2014-12-08T15:25:40Z-
dc.date.issued2004en_US
dc.identifier.isbn0-7803-8515-2en_US
dc.identifier.urihttp://hdl.handle.net/11536/18097-
dc.description.abstractVirtual ligand screening has emerged as a promising approach for drug development. The inaccuracy of the scoring methods is probably major weakness for virtual ligand screening. In this paper, we have developed a pharmacophore-based evolutionary approach that was applicable to virtual screening and post-docking analysis. Our tool, referred to as the Generic Evolutionary Method for molecular DOCKing (GEMDOCK), combines an evolutionary approach and a new pharmacophore-based scoring function for virtual database screening. The former integrates discrete and continuous global search strategies with local search strategies to speed up convergence. The latter integrates a simple empirical scoring function and pharmacophore perferences. We accessed the screening accuracy of our approach on estrogen receptor alpha (ERalpha) using a ligand database on which competing tools were evaluated. The accuracies of our prediction were 0.64 for the GH score and 0.91% for the false positive rate when the true positive rate was 100%. We found that our pharmacophore-based scoring function indeed is able to reduce the number of the false positives. These results suggest that GEMDOCK is robust and can be a useful tool for virtual database screening.en_US
dc.language.isoen_USen_US
dc.titleA pharmacophore-based evolutionary approach for screening estrogen receptor antagonistsen_US
dc.typeProceedings Paperen_US
dc.identifier.journalCEC2004: PROCEEDINGS OF THE 2004 CONGRESS ON EVOLUTIONARY COMPUTATION, VOLS 1 AND 2en_US
dc.citation.spage1028en_US
dc.citation.epage1035en_US
dc.contributor.department生物資訊及系統生物研究所zh_TW
dc.contributor.departmentInstitude of Bioinformatics and Systems Biologyen_US
dc.identifier.wosnumberWOS:000222818400146-
Appears in Collections:Conferences Paper