Expanding the chemical exposome using in-silico transformation analysis - an example using insecticides.

ABSTRACT: The exposome encompasses a vast chemical space that can originate from the consumer industry and environmental sources. Once these chemicals enter into cells (human or other organisms), they can be also transformed into products that differ in terms of toxicity and health effects. Recent developments in machine learning methods and chemical data science resources have enabled the in-silico prediction of transformation reactions. Here, we report an integrated workflow of these existing resources (RXNMmapper, Rxn-INSIGHT and RDChiral) to predict the transformation product for any chemical in the exposome. We have generated a large library of reaction templates from > 90,000 reactions sourced from the PubChem database. Utility of the reaction screening and transformation prediction workflow h

SUBMITTER: Jothiramajayam M 

PROVIDER: S-EPMC12439867 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature