Table 1.

Statistical characteristics of developed QSAR models estimated by 5-fold external CV.

Models	CCR	Kappa	Se	Sp	Coverage
MACCS-GBM	0.73	0.46	0.76	0.70	0.71
AtomPairs-GBM	0.71	0.41	0.71	0.70	0.71
Morgan-GBM	0.76	0.51	0.77	0.74	0.68
FeatMorgan-GBM	0.74	0.47	0.76	0.71	0.66
Avalon-GBM	0.74	0.47	0.79	0.68	0.77
MACCS-RF	0.75	0.51	0.79	0.72	0.71
AtomPairs-RF	0.75	0.50	0.73	0.77	0.71
Morgan-RF	0.76	0.52	0.79	0.73	0.68
FeatMorgan-RF	0.75	0.50	0.70	0.80	0.66
Avalon-RF	0.74	0.49	0.76	0.73	0.77
MACCS-SVM	0.77	0.53	0.77	0.76	0.71
AtomPairs-SVM	0.74	0.48	0.74	0.74	0.71
Morgan-SVM	0.76	0.53	0.80	0.73	0.68
FeatMorgan-SVM	0.76	0.51	0.75	0.76	0.66
Avalon-SVM	0.73	0.46	0.72	0.74	0.77
Consensus*	0.77	0.53	0.79	0.74	1.00

GBM: Gradient Boosting Machine; SVM: Support Vector Machine; RF: Random Forest; CCR: correct classification rate; Kappa: Cohen’s kappa coefficient; Se: sensitivity; Sp: specificity.

^*Consensus model was developed by averaging the predictions of all 15 single models.