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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)

From: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

  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