Table 4.

Performance of PCA based models on MACCS descriptors

Selection-algorithm	Descriptors	Threshold	Sensitivity	Specificity	Accuracy	MCC	AUC
ALL	166	−0.1	91.24	90.33	90.60	0.79	0.96
Top-20	20	0.0	82.93	90.05	87.94	0.72	0.94
Top-15	15	0.0	85.97	85.03	85.31	0.68	0.92
Top-10	10	0.0	86.27	78.95	81.11	0.61	0.88
Top-5	5	−0.1	75.95	80.57	79.20	0.54	0.84