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✅   Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for ecological hazard ranking of endocrine disrupting chemicals.

science

One of the key challenges in ecological risk assessment lies in identifying the chemicals that pose the greatest threat and determining the species that are most vulnerable to their effects. Computational prediction of protein binding affinity can help in assessing the risk of chemicals to species. In this study we developed and validated an open-source tool called BARMIE (Binding Affinity Ranking at the Molecular Initiating Event) to rank chemical hazards and identify species that are most susceptible based on the binding affinity of the chemical to steroid receptor proteins. As an exemplar of BARMIEs output we focus on 163 teleost fish glucocorticoid receptors (GRs) and the natural ligand cortisol and 10 synthetic glucocorticoid (GCs) drugs and five ...

BioRxiv     Feb 09, 2025