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Table 2 Site of metabolism prediction results, top-k%

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

Data Bond   Top-3%   Top-2%   Top-1%
set depth   PRW RASCAL NB   PRW RASCAL NB   PRW RASCAL NB
  4   92 88 81   83 83 71   71 71 39
2C9 5   87 88 81   86 85 70   76 75 43
  6   92 90 85   88 88 74   77 76 50
  4   92 94 79   89 88 66   66 77 53
2D6 5   93 92 83   90 91 73   73 78 45
  6   95 93 78   91 90 69   77 78 46
  4   89 89 64   83 82 51   67 69 26
3A4 5   89 85 61   84 82 47   69 69 28
  6   89 87 64   85 83 50   72 70 27
  1. Table shows the prediction results in terms of the % of the data sets where a SoM is identified in the top-k predictions (top-k%).