Macs in Chemistry

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A review of BioTransformer

 

A recent publication described BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification DOI. There are a number of tools that predict sites of metabolism on a molecule and I've mentioned a couple FAME and SMARTCyp in the past. These packages flag potential metabolic hot spots (mainly for CYP mediated metabolism) but don't attempt to provide any information on the putative metabolites.

BioTransformer combines a machine learning approach with a knowledge-based approach to predict small molecule metabolism, and then calculate properties for the putative metabolites to aid metabolite ID

The full review of BioTranformer is here.


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