Application of ROC curve analysis in evaluating the virtual screening of ?-secretase inhibitors / 中华疾病控制杂志

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.