Open AccessPredicting Blood–Brain Partitioning of Small Molecules Using a Novel Minimalistic Descriptor-Based Approach via the 3D-RISM-KH Molecular Solvation Theory
Author(s) -
Dipankar Roy,
Vijaya Kumar Hinge,
Andriy Kovalenko
Publication year - 2019
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.8b03328
Subject(s) - solvation , blood–brain barrier , implicit solvation , chemistry , compartmentalization (fire protection) , molecule , computational chemistry , chemical physics , neuroscience , psychology , organic chemistry , enzyme , central nervous system
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