Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yang, JM | en_US |
dc.contributor.author | Shen, TW | en_US |
dc.date.accessioned | 2014-12-08T15:25:40Z | - |
dc.date.available | 2014-12-08T15:25:40Z | - |
dc.date.issued | 2004 | en_US |
dc.identifier.isbn | 0-7803-8515-2 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/18097 | - |
dc.description.abstract | Virtual 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.iso | en_US | en_US |
dc.title | A pharmacophore-based evolutionary approach for screening estrogen receptor antagonists | en_US |
dc.type | Proceedings Paper | en_US |
dc.identifier.journal | CEC2004: PROCEEDINGS OF THE 2004 CONGRESS ON EVOLUTIONARY COMPUTATION, VOLS 1 AND 2 | en_US |
dc.citation.spage | 1028 | en_US |
dc.citation.epage | 1035 | en_US |
dc.contributor.department | 生物資訊及系統生物研究所 | zh_TW |
dc.contributor.department | Institude of Bioinformatics and Systems Biology | en_US |
dc.identifier.wosnumber | WOS:000222818400146 | - |
Appears in Collections: | Conferences Paper |