From: Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics
Reaction classes | Substrates | Positive examples | Negative examples, 1st type | IAP, LOO CV, 1st type | Negative examples, 2nd type | IAP, LOO CV, 2nd type |
---|---|---|---|---|---|---|
Aliphatic hydroxylation | 392 | 508 | 8575 | 0.91 | 6607 | 0.89 |
Aromatic hydroxylation | 299 | 430 | 5890 | 0.92 | 4510 | 0.89 |
Hydroxylation | 604 | 938 | 13,572 | 0.89 | 10,485 | 0.85 |
C-oxidation | 69 | 69 | 1406 | 0.86 | 1062 | 0.85 |
N-oxidation | 115 | 121 | 2405 | 0.99 | 241 | 0.78 |
S-oxidation | 93 | 96 | 1947 | 0.99 | 7 | 0.99 |
N-glucuronidation | 320 | 330 | 5611 | 0.99 | 509 | 0.86 |
O-glucuronidation | 2264 | 2555 | 48,387 | 0.99 | 5645 | 0.93 |
N-dealkylation | 401 | 422 | 8681 | 0.99 | 689 | 0.92 |
O-dealkylation | 280 | 305 | 6095 | 0.99 | 675 | 0.85 |
Total | 3472 | 4755 | 68,615 | 16,828 |