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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Detalhes bibliográficos
Publicado no:PLoS One
Main Authors: Capoferri, Luigi, Verkade-Vreeker, Marlies C. A., Buitenhuis, Danny, Commandeur, Jan N. M., Pastor, Manuel, Vermeulen, Nico P. E., Geerke, Daan P.
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2015
Assuntos:
Research Article
Acesso em linha: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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