Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Prediction of human Cytochrome P450 (CYP) binding affinities of small ligands, i.e., substrates and inhibitors, represents an important task for predicting drug-drug interactions. A quantitative assessment of the ligand binding affinity towards different CYPs can provide an estimate of inhibitory ac...

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Publicado en:PLoS One
Autores principales: Capoferri, Luigi, Verkade-Vreeker, Marlies C. A., Buitenhuis, Danny, Commandeur, Jan N. M., Pastor, Manuel, Vermeulen, Nico P. E., Geerke, Daan P.
Formato: Artigo
Lenguaje:Inglês
Publicado: Public Library of Science 2015
Materias:
Research Article
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC4638363/
https://ncbi.nlm.nih.gov/pubmed/26551865
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0142232
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