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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
6   83 85   81 85
RASCAL 5   85 85   78 85
6   81 85   77 85
2D6 PRW 5   90 92   85 75
6   91 94   86 79
RASCAL 5   90 90   84 75
6   87 88   84 83
3A4 PRW 5   83 82   80 78
6   84 81   80 79
RASCAL 5   80 76   76 67
6   79 75   72 63
  1. 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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Journal of Cheminformatics

ISSN: 1758-2946

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