Table 1.

Statistical results of the mt-QSAR models generated with different model building strategies.

Parameters	Linear Model (Ten-Descriptor; FS-LDA)			Non-Linear Model (Ten-Descriptor; RF)			Non-Linear Model (All Descriptor; GB)
	Sub-Train	Test	Validation	Sub-Train	Test	Validation	Sub-Train	Test	Validation
TP	308	88	147	314	81	148	318	87	150
TN	674	154	362	653	152	361	660	158	365
FP	20	11	20	41	13	21	34	7	17
FN	57	12	39	51	19	38	47	13	36
Sensitivity	97.12	93.33	94.76	86.03	92.12	94.51	87.12	95.76	95.55
Specificity	84.38	88.00	79.03	94.09	81.00	79.57	95.10	87.00	80.64
Accuracy	92.73	91.32	89.61	91.31	87.92	89.61	92.35	92.45	90.67
F1-score	88.89	88.44	83.29	87.22	83.50	83.38	88.70	89.69	84.98
MCC	0.838	0.815	0.76	na	0.741	0.760	na	0.838	0.785
AUROC	0.907	0.907	0.869	na	0.866	0.870	na	0.914	0.881