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To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory

[Image: see text] Predicting the ability of chemical species to cross the blood–brain barrier (BBB) is an active field of research for development and mechanistic understanding in the pharmaceutical industry. Here, we report the BBB permeability of a large data set of compounds by incorporating mole...

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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Roy, Dipankar, Hinge, Vijaya Kumar, Kovalenko, Andriy
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2019
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6796930/
https://ncbi.nlm.nih.gov/pubmed/31646222
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b01512
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