Development of a novel in silico classification model to assess reactive metabolite formation in the cysteine trapping assay and investigation of important substructures
Yuki Umemori, Koichi Handa M. D, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima
The paper develops an in silico MPNN model to predict covalent binding risk in the cysteine trapping assay and identifies substructures associated with reactive metabolite formation.
bioRxiv · Feb 12, 2024 · PreprintBioinformatics