BMC Bioinformatics

Table 2 Overall performance of MOST in temporal validation

From: MOST: most-similar ligand based approach to target prediction

Active data defined by	Performance
pKi ≥ 5	Accuracy
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit pKi	0.750	0.670	0.905	0.901	0.893	0.871
	Implicit pKi	0.741	0.696	0.896	0.894	0.896	0.897
	MCC
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit pKi	0.275	0.110	0.272	0.184	0.283	0.136
	Implicit pKi	0.267	0.138	0.292	0.213	0.256	0.192
pKi ≥ 6	Accuracy
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit pKi	0.633	0.554	0.755	0.736	0.724	0.709
	Implicit pKi	0.632	0.556	0.761	0.737	0.759	0.726
	MCC
		Naïve Bayes		Logistic Regression		Random Forests
		Morgan	FP2	Morgan	FP2	Morgan	FP2
	Explicit pKi	0.357	0.225	0.382	0.321	0.319	0.273
	Implicit pKi	0.334	0.212	0.370	0.307	0.381	0.300

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ISSN: 1471-2105

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