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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