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 |