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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Veröffentlicht in:PLoS One
Hauptverfasser: Capoferri, Luigi, Verkade-Vreeker, Marlies C. A., Buitenhuis, Danny, Commandeur, Jan N. M., Pastor, Manuel, Vermeulen, Nico P. E., Geerke, Daan P.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Public Library of Science 2015
Schlagworte:
Research Article
Online Zugang: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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