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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