Chem. Sci., 2025, Accepted Manuscript DOI: 10.1039/D5SC04631A, Edge Article Yiling Zhou Yiling Zhou, Dongsheng Cao, Dejun Jiang, Xiao Wei, Yikun Wang, Youchao Deng, Jia-Cai Yi Predicting drug metabolism remains a long-standing challenge in pharmacokinetics due to the mechanistic complexity of enzymatic transformations and the fragmented nature of current computational tools. Existing models are typically limited...