Journal of Cheminformatics

Table 1 Site of metabolism prediction results, MCC and AUC

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

Data	Bond		MCC				AUC
set	depth		PRW	RASCAL	NB		PRW	RASCAL	NB
	4		0.69	0.64	0.35		0.94	0.95	0.85
2C9	5		0.73	0.68	0.36		0.96	0.95	0.87
	6		0.73	0.66	0.34		0.97	0.96	0.87
	4		0.66	0.66	0.36		0.95	0.96	0.85
2D6	5		0.72	0.69	0.36		0.97	0.96	0.84
	6		0.73	0.72	0.38		0.97	0.97	0.84
	4		0.61	0.60	0.31		0.94	0.94	0.80
3A4	5		0.64	0.62	0.32		0.95	0.94	0.80
	6		0.68	0.65	0.32		0.96	0.94	0.81

Table shows the prediction results in terms of the Matthews Correlation Coefficient (MCC) and area under the ROC curve.

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ISSN: 1758-2946

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