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Table 2 Characteristics of the training sets for prediction of reacting atoms and results of LOO cross-validation

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