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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

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

ISSN: 1758-2946

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