Table 6. External Test Set Predictions.

descriptors	models	sensitivity	specificity	accuracy	G-mean	MCC
MOE	RF	0.98	0.52	0.70	0.71	0.52
	SVM	0.99	0.51	0.69	0.71	0.52
	kNN	0.87	0.56	0.68	0.70	0.43
	B-QSAR	0.86	0.65	0.73	0.75	0.50
MACCS	RF	0.63	0.71	0.68	0.67	0.34
	SVM	0.27	0.93	0.68	0.50	0.28
	kNN	0.79	0.67	0.71	0.72	0.44
	B-QSAR	0.77	0.16	0.39	0.35	–0.09
SS-FP	RF	0.79	0.42	0.56	0.57	0.21
	SVM	0.94	0.24	0.51	0.48	0.23
	kNN	0.91	0.27	0.51	0.50	0.22
	B-QSAR	0.49	0.82	0.69	0.63	0.33
combined	RF	0.99	0.57	0.73	0.75	0.57
	SVM	0.97	0.62	0.75	0.77	0.59
	kNN	0.64	0.72	0.69	0.68	0.36
	B-QSAR	0.58	0.74	0.68	0.66	0.32