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High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling

Chemical ionization plays an important role in many aspects of pharmacokinetic (PK) processes such as protein binding, tissue partitioning, and apparent volume of distribution at steady state (Vd(ss)). Here, estimates of ionization equilibrium constants (i.e., pK(a)) were analyzed for 8,132 pharmace...

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Detalhes bibliográficos
Publicado no:Sci Total Environ
Main Authors: Strope, Cory L., Mansouri, Kamel, Clewell, Harvey J., Rabinowitz, James R., Stevens, Caroline, Wambaugh, John F.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6055917/
https://ncbi.nlm.nih.gov/pubmed/28964990
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.scitotenv.2017.09.033
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