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Combining Structure- and Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates

PURPOSE: Predicting atoms in a potential drug compound that are susceptible to oxidation by cytochrome P450 (CYP) enzymes is of great interest to the pharmaceutical community. We aimed to develop a computational approach combining ligand- and structure-based design principles to accurately predict s...

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Détails bibliographiques
Publié dans:Pharm Res
Auteurs principaux: Kingsley, Laura J., Wilson, Gregory L., Essex, Morgan E., Lill, Markus A.
Format: Artigo
Langue:Inglês
Publié: 2014
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4329266/
https://ncbi.nlm.nih.gov/pubmed/25208877
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s11095-014-1511-3
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