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8218732 
Journal Article 
Molecular biology problems of drug design and mechanism of drug action: Quantitative interaction between the structures of organic compounds and their abilities to penetrate the blood-brain barrier 
Raevsky, OA; Solodova, SL; Raevskaya, OE; Mannhold, R 
2012 
1 
Pharmaceutical Chemistry Journal
ISSN: 0091-150X
EISSN: 1573-9031 
46 
3 
133-138 
English 
Results of QSAR modeling of the interaction between the structures of organic compounds and their ability to penetrate the blood-brain barrier are presented. Published data for experimental values of logBB for humans (35 compounds) and rats (42 compounds) tested in vitro were used.We introduce descriptors calculated using the HYBOT program and present experimental coefficients of distribution for chemical compounds. The H-bond acceptor ability of molecules, which decreases permeability, is shown to have significant effects, as are the molecular polarizability and the total negative changes, which increase this ability for monofunctional chemical compounds. © 2012 Springer Science+Business Media, Inc. 
Blood-brain barrier; HYBOT; Hydrogen bonds; logBB; Physicochemical descriptors