Understanding the metabolic fate of xenobiotics is a major step into deciphering the mechanisms that underly their (de-)activation, bioactivity, elimination, and toxicity. Moreover, it provides a unique perspective to studying the chemical exposome, and how its changes affect the environment. Unfortunately, since the introduction of prediction tools nearly forty years ago, the accurate prediction of xenobiotic metabolites has remained an unsolved problem. Among other challenges, the complexity of modeling species and enzyme-specific (bio-)chemistries, and the scarcity of curated and freely available data, significantly hamper the development and adoption of powerful, widely applicable software tools. In this talk, we will demonstrate how open science initiatives, such as the BioTransformer project, could facilitate the development and integration of more accurate prediction tools and resources, and contribute to their wider adoption by the community.

Approaching metabolism prediction in the open with BioTransformer

ACS Fall 2021

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