Table 4 Comparative assessment of BioTransformer and ADMET predictor (Simulations Plus) in predicting single-step human CYP450 metabolism for 60 drugs, pesticides, phytochemicals, and other xenobiotics, as well as endobiotics (e.g. lipids)
| Â | BioTransformer | ADMET predictor |
|---|---|---|
True positives | 162 | 110 |
False positives | 188 | 122 |
False negatives | 18 | 70 |
Total no. of predictions | 350 | 232 |
Precision | 0.46 | 0.47 |
Recall | 0.90 | 0.61 |
No. of reported metabolites | 180 | Â |