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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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