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Table 3 Prediction results for the evaluation set

From: Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics

Reaction classes Top-1 Top-2 Top-3 IAP
Aliphatic hydroxylation 0.83 0.92 0.92 0.95
Aromatic hydroxylation 0.64 0.91 1.00 0.94
Hydroxylation 0.82 0.94 0.94 0.93
Hydroxylation-MetaPrint2D-react 0.82 0.88 0.94 0.96
C-oxidation 1.00 1.00 1.00 1.00
N-oxidation 1.00 1.00 1.00 0.96
N-glucuronidation 1.00 1.00 1.00 0.99
O-glucuronidation 0.83 1.00 1.00 0.99
N-dealkylation 1.00 1.00 1.00 1.00
O-dealkylation 1.00 1.00 1.00 1.00