Table 1.

Summary statistics for the Bayesian models.

MRP3 Inhibition Threshold	Number of Inhibitors / Non-Inhibitors in Training Set	Fingerprint Method	Sensitivity	Specificity	Accuracy	Area Under the ROC Curve
50%	17 /40	FCFP	73%	71%	72%	0.710
50%		ECFP	86%	28%	58%	0.667
75%	13 / 44	FCFP	42%	68%	62%	0.558
75%		ECFP	28%	68%	58%	0.539
90%	9 / 48	FCFP	75%	47%	55%	0.696
90%		ECFP	75%	61%	65%	0.661

The Bayesian model selected for subsequent predictions is indicated in bold.

ROC: Receiver Operating Characteristic

FCFP: Functional-class Fingerprints

ECFP: Extended-connectivity Fingerprints