Table 1.

Overall performance of MOST in sevenfold cross-validation

Active data defined by	Performance
pKi ≥ 5	Accuracy
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit Ki	0.927 ± 0.003	0.929 ± 0.003	0.948 ± 0.003	0.949 ± 0.002	0.948 ± 0.001	0.946 ± 0.004
	Implicit Ki	0.939 ± 0.002	0.937 ± 0.003	0.948 ± 0.003	0.949 ± 0.003	0.950 ± 0.002	0.949 ± 0.003
	MCC
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit Ki	0.352 ± 0.013	0.345 ± 0.017	0.495 ± 0.010	0.484 ± 0.025	0.530 ± 0.017	0.504 ± 0.032
	Implicit Ki	0.554 ± 0.008	0.543 ± 0.022	0.558 ± 0.013	0.585 ± 0.023	0.585 ± 0.014	0.560 ± 0.023
pKi ≥ 6	Accuracy
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit Ki	0.848 ± 0.004	0.842 ± 0.002	0.866 ± 0.002	0.862 ± 0.002	0.861 ± 0.004	0.853 ± 0.004
	Implicit Ki	0.860 ± 0.004	0.855 ± 0.004	0.867 ± 0.003	0.863 ± 0.003	0.867 ± 0.004	0.862 ± 0.004
	MCC
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit Ki	0.561 ± 0.014	0.540 ± 0.009	0.617 ± 0.009	0.602 ± 0.007	0.609 ± 0.013	0.581 ± 0.013
	Implicit Ki	0.624 ± 0.011	0.610 ± 0.612	0.632 ± 0.012	0.618 ± 0.011	0.632 ± 0.013	0.618 ± 0.012