標題: An evolutionary approach with pharmacophore-based scoring functions for virtual database screening
作者: Yang, JM
Shen, TW
Chen, YF
Chiu, YY
生物科技學系
生物資訊及系統生物研究所
Department of Biological Science and Technology
Institude of Bioinformatics and Systems Biology
公開日期: 2004
摘要: We have developed a new tool for virtual database screening. This tool, referred to as the Generic Evolutionary Method for molecular DOCKing (GEMDOCK), combines an evolutionary approach and a new pharmacophore-based scoring function. The former integrates discrete and continuous global search strategies with local search strategies to speed up convergence. The latter simultaneously serves as the scoring function of both molecular docking and post-docking analysis to improve the number of the true positives. We accessed the accuracy of our approach on HSV-1 thymidine kinase using a ligand database on which competing tools were evaluated. The accuracies of our predictions were 0.54 for the GH score and 1.62% 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.
URI: http://hdl.handle.net/11536/27202
ISBN: 3-540-22344-4
ISSN: 0302-9743
期刊: GENETIC AND EVOLUTIONARY COMPUTATION - GECCO 2004, PT 1, PROCEEDINGS
Volume: 3102
起始頁: 481
結束頁: 492
Appears in Collections:Conferences Paper