Table 5.

Performance of the RF and DNN QSAR classification models on the external test sets. Consensus models built using the average probability of each active chemical.

	PubChem (ID: AID588834) (135 Actives and 876 Inactives)
TOX21 Model	Q	Qb	Sp	Se	MCC
DNN	0.665	0.676	0.661	0.690	0.245
RF	0.920	0.793	0.966	0.619	0.631
Consensus	0.873	0.788	0.904	0.673	0.518
TOX21-ChEMBL
DNN	0.693	0.703	0.690	0.717	0.286
RF	0.926	0.766	0.984	0.549	0.641
Combined (RF + DNN)	0.900	0.791	0.945	0.637	0.582
	Lit-based hERG inhibitors (393 actives)
TOX21 model	Q		TP	FN
DNN	0.41		161	231
RF	0.40		157	235
Combined (RF + DNN)	0.40		157	235
TOX21-ChEMBL
DNN	0.389		153	249
RF	0.341		134	258
Combined (RF + DNN)	0.341		134	258