Table 3.

Publc validation set performance for all models and descriptor sets

	MACCS				Pubchem				CDK standard
	AUC	BAC	SEN	SPEC	AUC	BAC	SEN	SPEC	AUC	BAC	SEN	SPEC
SVM	0.87	0.81	0.82	0.79	0.88	0.82	0.84	0.80	0.87	0.81	0.84	0.78
RF	0.88	0.82	0.86	0.77	0.88	0.81	0.86	0.76	0.88	0.81	0.83	0.79
DT	0.81	0.77	0.80	0.74	0.79	0.76	0.78	0.74	0.80	0.75	0.79	0.72
kNN	0.84	0.76	0.84	0.68	0.84	0.77	0.81	0.73	0.83	0.75	0.81	0.70
	CDK Extended				Atom centered
	AUC	BAC	SEN	SPEC	AUC	BAC	SEN	SPEC
SVM	0.87	0.81	0.83	0.79	0.88	0.82	0.84	0.80
RF	0.87	0.80	0.82	0.78	0.88	0.81	0.82	0.80
DT	0.78	0.75	0.80	0.71	0.79	0.75	0.79	0.71
kNN	0.84	0.77	0.81	0.73	0.84	0.77	0.82	0.72

AUC = area under curve, BAC = balanced accuracy, SEN = sensitivity, SPEC = specificity.