ReviewChemical biology & drug design2019
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.
Review in Chemical biology & drug design, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 72 papers.
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Who cites it
72 citing papers in PubMed.
- An Ultra-Fast UPLC-MS/MS Method for Quantifying Ivosidenib: Application to Assessment of Metabolic Stability in Human Liver Microsomes.Archiv der Pharmazie · 2026Article
- Probing Combined Experimental and Computational Profiling to IdentifyMolecules (Basel, Switzerland) · 2026Article
- FAME3R: an efficient, practical and reliable open-source tool for predicting phase 1 and phase 2 sites of metabolism.Journal of cheminformatics · 2026Article
- MetaCYP: a unified framework for prediction of cytochrome P450 metabolic sites and reaction types via multimodal deep learning.Frontiers in chemistry · 2026Article
- Review
- Evaluation of selected indigenous spices- and herbs-derived small molecules as potential inhibitors of SREBP and its implications for breast cancer using MD simulations and MMPBSA calculations.Molecular diversity · 2025Article
- Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning.Molecular pharmaceutics · 2025Article
- Regulation of immune-mediated chemoresistance in cancer by lncRNAs: an in-depth review of signaling pathways.Naunyn-Schmiedeberg's archives of pharmacology · 2025Review
- Testing Strategies for Metabolite-Mediated Neurotoxicity.International journal of molecular sciences · 2025Review
- Site-of-Metabolism Prediction with Aleatoric and Epistemic Uncertainty Quantification.Journal of chemical information and modeling · 2025Article
- Artificial intelligence and computational methods in human metabolism research: A comprehensive survey.Journal of pharmaceutical analysis · 2025Review
- Relevance of kinetic interactions and co-formulants for plant protection product liver toxicity in vitro.Archives of toxicology · 2025Article
- Automated Annotation of Sites of Metabolism from Biotransformation Data.Journal of chemical information and modeling · 2025Article
- Identifying metabolites of new psychoactive substances using in silico prediction tools.Archives of toxicology · 2025Article
- Article
- Harnessing the AI/ML in Drug and Biological Products Discovery and Development: The Regulatory Perspective.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Computational study of phytochemicals from Khaya grandifoliola (WELW) as potential inhibitors of theIn silico pharmacology · 2025Article
- Metabolic Targets in CRC: The Emerging Role of Cytochrome P450 Inhibitors.Current pharmaceutical design · 2025Review
- Identifying therapeutic target for prostate cancer: exploring Diosmetin as a CYP inhibitor.Discover oncology · 2024Article
- An Ultra-Fast Green UHPLC-MS/MS Method for Assessing the In Vitro Metabolic Stability of Dovitinib: In Silico Study for Absorption, Distribution, Metabolism, Excretion, Metabolic Lability, and DEREK Alerts.Medicina (Kaunas, Lithuania) · 2024Article
12 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
2 authors.
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Abstract
In this review, we present important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico models for the various aspects of CYP metabolism prediction, including CYP substrate and inhibitor predictors, site of metabolism predictors (i.e., metabolically labile sites within potential substrates) and metabolite structure predictors. We summarize the different approaches taken by these models, such as rule-based methods, machine learning, data mining, quantum chemical methods, molecular interaction fields, and docking. We highlight the scope and limitations of each method and discuss future implications for the field of metabolism prediction in drug discovery.
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