Abstract
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.
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