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Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures

Cytochrome P450 enzymes are responsible for metabolizing many endogenous and xenobiotic molecules encountered by the human body. It has been estimated that 75% of all drugs are metabolized by cytochrome P450 enzymes. Thus, predicting a compound s potential sites of metabolism (SOM) is highly advanta...

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Main Authors: Danielson, Matthew L., Desai, Prashant V., Mohutsky, Michael A., Wrighton, Steven A., Lill, Markus A.
Formato: Artigo
Idioma:Inglês
Publicado: 2011
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3164910/
https://ncbi.nlm.nih.gov/pubmed/21703735
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.ejmech.2011.05.067
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