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Machine learning for drug metabolism prediction: CYPs, Phase II enzymes, and metabolite ID
4+ hour, 47+ min ago (545+ words) Machine learning drug metabolism prediction now covers CYP inhibition, Phase II enzymes, and metabolite structures. Explore the models and their limits. A 2024 evaluation of multiple machine learning algorithms found that XGBoost and CatBoost models achieved an AUC of 0.92 for CYP3A4, CYP2D6, and…...