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

DeepCYP (https://deepcyp.scbdd.com) is a freely accessible deep-learning web server for end-to-end CYP450 metabolic profiling. Trained on an expanded dataset and a mechanism-based reaction rule library, it uses a multi-task graph neural network with multi-scale descriptors to cover the “pathway–site–product” continuum across nine major CYP isoforms in a single pipeline. Benchmarking shows gains over FAME3, SMARTCyp, and BioTransformer 3.0, and the server supports high-throughput batch processing for early assessment of metabolic liabilities.