A pharmacophore-based evolutionary approach for screening estrogen receptor antagonists

Jinn-Moon Yang*, Tsai Wei Shen

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

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 (ERα) 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.

Original languageEnglish
Title of host publicationProceedings of the 2004 Congress on Evolutionary Computation, CEC2004
Pages1028-1035
Number of pages8
DOIs
StatePublished - 19 Jun 2004
EventProceedings of the 2004 Congress on Evolutionary Computation, CEC2004 - Portland, OR, United States
Duration: 19 Jun 200423 Jun 2004

Publication series

NameProceedings of the 2004 Congress on Evolutionary Computation, CEC2004
Volume1

Conference

ConferenceProceedings of the 2004 Congress on Evolutionary Computation, CEC2004
CountryUnited States
CityPortland, OR
Period19/06/0423/06/04

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