Journal of Cheminformatics

Table 4 Impact of molecular similarity on prediction performance

From: Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Data	Classifier	Bond		Top-3%			Top-2%
set		depth		TS1	TS2		TS1	TS2
2C9	PRW	5		85	85		82	85
	PRW	6		83	85		81	85
	RASCAL	5		85	85		78	85
	RASCAL	6		81	85		77	85
2D6	PRW	5		90	92		85	75
	PRW	6		91	94		86	79
	RASCAL	5		90	90		84	75
	RASCAL	6		87	88		84	83
3A4	PRW	5		83	82		80	78
	PRW	6		84	81		80	79
	RASCAL	5		80	76		76	67
	RASCAL	6		79	75		72	63

Table shows the classification performance in terms of top-2% and top-3% for test set 1 (TS1: 20% of each isoform data set selected at random) and test set 2 (TS2: the 50% of molecules in TS1 most dissimilar to the training data).

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ISSN: 1758-2946

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