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)

	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