Application of ROC curve analysis in evaluating the virtual screening of ?-secretase inhibitors
- VernacularTitle:ROC曲线分析在评价计算机虚拟筛选?-分泌酶抑制剂中的应用
- Author:
Shu LIU
;
Jing YU
;
Huaqiao WANG
- Publication Type:Journal Article
- Keywords:
ROC curve;
?-secretase;
Virtual screening;
Scoring function
- From:Chinese Journal of Disease Control & Prevention
2009;0(01):-
- CountryChina
- Language:Chinese
-
Abstract:
Objective To explore the application of ROC curve analysis in evaluating the virtual screening of ?-secretase (BACE-1) inhibitors.Methods Virtual screening were performed for BACE-1 inhibitors using different scoring functions (Surflex-score,D-score,G-score,PMF-score,ChemScore),the screening library was composed of 50 BACE-1 inhibitors and 9 950 inactive compounds.Five scoring functions were used for ranking,and application of ROC curve analysis in evaluating the results of ranking.Results Using D-score to rank the database,the area under the curve (AUC) was 0.935.If specificity was considered primarily,more active compound were obtained by Surflex-score;if sensitivity was considered primarily,more active compounds were obtained by D-score.Conclusions ROC curve consists of sensitivity and specificity together,it can be used to set the right threshold after virtual screening to obtain active compounds as many as possible.
