#drug metabolism

DeepCYP: an integrated deep learning web server for the holistic “pathway–site–product” prediction of CYP450 metabolism

2026-05-01 Yiling Zhou, Sen Yang, Xiaoli Wang, Yuanhang He, Yao Tian, Jiacai Yi, Yikun Wang, Youchao Deng, Dejun Jiang, Dongsheng Cao Nucleic Acids Research

CYP450 Drug Metabolism Deep Learning Web Server

DeepCYP is an integrated deep learning web server for holistic prediction of CYP450-mediated metabolism, jointly inferring the metabolic pathway, the site of metabolism, and the resulting product within a single platform…

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

2025-09-05 Yiling Zhou, Dejun Jiang, Xiao Wei, Jiacai Yi, Yikun Wang, Youchao Deng, Dongsheng Cao Chemical Science

Drug Metabolism Graph Neural Networks CYP450 Drug Discovery

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…

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