Table 3:

Statistical results of individual classification models and the two consensus models on the external set of 50 chemicals True Positives (TP) indicates the number of correctly classified positive chemicals, False Negatives (FN) indicates the number of misclassified positive chemicals, True Negative (TN) is the number of correctly classified negative chemicals, False positive (FP) refers to the misclassified experimentally negative chemicals. False rate is the fraction of incorrect predictions. Statistical parameters are the same as reported in Table 1.

	SVM	ANN	DT	SARpy1	SARpy2	Consensus I	Consensus II
TP	8	15	15	14	15	7	15
FN	7	0	0	1	0	0	0
FP	8	11	18	12	16	6	11
TN	25	22	17	23	19	13	24
Total	48	48	50	50	50	26	50
accuracy	0.69	0.77	0.64	0.74	0.68	0.77	0.78
specificity	0.76	0.67	0.49	0.66	0.54	0.68	0.69
sensitivity	0.53	1.00	1.00	0.93	1.00	1.00	1.00
MCC	0.29	0.62	0.47	0.54	0.51	0.61	0.63
BA	0.65	0.83	0.74	0.80	0.77	0.84	0.84
False rate	0.31	0.23	0.36	0.26	0.32	0.23	0.22
Youden	0.29	0.67	0.49	0.59	0.54	0.68	0.69