Authors: Kosynska O., Ohnychenko L., Kuzmin S.

Summary: This work is devoted to the model building, verification of QSAR models and analysis on their basis of the structural factors of molecules that determine their ability to penetrate the blood-brain barrier (BBB). Based on literature analysis and other sources, the database was formed and verified with BBB penetration indicators known for organic compounds. A number of adequate QSAR models have been developed to assess the parameters of the penetration of substances through the BBB — LogBB, LogPS, LogP0PAMPA-BBB, belonging to the BBB+ / BBB- class, P-glycoprotein substrate / non-substrate. Robustness (stability) and predictive ability were evaluated for all models. Physicochemical and structural interpretations of the developed QSAR models were carried out.

ISBN 978-613-9-47252-9

Responsible institutions: O.V. Bogatsky Physico-Chemical Institute of NAS of Ukraine

Published: Chisinau (Moldova) : Lambert Academic Publishing

Size in pages: 119