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Computational Model for Predicting Chemical Substituent Effects on Passive Drug Permeability across Parallel Artificial Membranes

Drug permeability is often a limiting step in drug action, requiring chemical optimization of a drug candidate to improve this property. Such optimization is typically performed in the context of a congeneric series, where substituents are varied to optimize the target property. Motivated by this ne...

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Detalhes bibliográficos
Main Authors: Acharya, Chayan, Seo, Paul R., Polli, James E., MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2891763/
https://ncbi.nlm.nih.gov/pubmed/18710255
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/mp800035h
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