BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation
Posted by
David S. Wishart
on 2020-09-12
A number of computational tools for metabolism prediction have been developed over the last 20 years to predict the structures of small molecules undergoing biological transformation or environmental degradation. These tools were largely developed to facilitate absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, although there is now a growing interest in using such tools to facilitate metabolomics and exposomics studies. However, their use and widespread adoption is still hampered by several factors, including their limited scope, breath of coverage, availability, and performance.
Related content
16 01 2026
< 1 minute
Check and Fix Structures - How to Marvin
Learn how to check and fix chemical structures from this episode of the How to Marvin video series.
16 01 2026
< 1 minute
Clean to Scaffold - How to Marvin
Learn how the clean to scaffold function works from this episode of the How to Marvin video series.
16 01 2026
< 1 minute
NMR Predictor - How to Marvin
Learn how to use the NMR predictor in Marvin from this episode of the How to Marvin video series.