#graph neural networks

DeepMetab: a comprehensive and mechanistically informed graph learning framework for end-to-end drug metabolism prediction

Yiling Zhou, Dejun Jiang, Xiao Wei, Jiacai Yi, Yikun Wang, Youchao Deng, Dongsheng Cao

DeepMetab is the first comprehensive, mechanistically informed deep graph learning framework for end-to-end prediction of CYP450-mediated drug metabolism, unifying substrate profiling, site-of-metabolism localization, and metabolite generation in a single multi-task architecture…