The review considers the current level of computer modelling of the relationship between structure of organic compounds and drugs and their ability to penetrate the blood brain barrier (BBB). All descriptors that influence BBB permeability within classification and regression QSAR models have been summarized and analyzed. Special attention is paid to the crucial role of H-bond for processes of both passive and active transport across the BBB. It is concluded that subsequent progress in computer modelling of the BBB penetration capacity for drug substances will be achieved after characterization of a spatial structure of the full size P-glycoprotein molecule with high resolution and the creation of QSAR models describing quantitative relationship between structure and active transport of substances across the BBB.
Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 2013, 7 (2), 95–107.