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Table 2 Comparative assessment of BioTransformer’s and Meteor Nexus’ predictions of human (not including gut microbiome) single-step metabolism for 40 pharmaceuticals and pesticides

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

 

BioTransformer

Meteor Nexus

EQUI

PLAU

PRO

True positives

188

152

96

28

False positives

198

279

74

19

False negatives

26

62

118

186

Total no. of predictions

386

433

170

47

Precision

0.49

0.35

0.56

0.59

Recall

0.88

0.71

0.45

0.13

No. of reported metabolites

224

   
  1. The different confidence levels implemented by Meteor Nexus (Lhasa Limited) are: EQUIVOCAL (EQUI), PLAUSIBLE (PLAU), and PROBABLE (PROB)
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Journal of Cheminformatics

ISSN: 1758-2946

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