期刊
INTERNATIONAL JOURNAL OF PHARMACEUTICS
卷 201, 期 2, 页码 239-247出版社
ELSEVIER
DOI: 10.1016/S0378-5173(00)00422-1
关键词
blood-brain barrier; QSAR; drug transport; partition coefficients; polar surface area; hydrogen bonding
We derived a simple model for the prediction of blood-brain barrier penetration using three descriptors. The model contains the calculated octanol-water partition coefficient, the number of hydrogen-bond accepters in an aqueous medium and the polar surface area. It was validated using an extensive dataset, comprising 100 diverse drug molecules. The descriptors are easily calculated and the model is suitable for the rapid prediction of the blood-brain barrier partitioning of drugs. (C) 2000 Elsevier Science B.V. All rights reserved.
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