A simple model for the prediction of blood-brain partitioning.
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 acceptors 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.
Feher
M
M
Nanodesign Inc., Suite 300, Research Park Centre, 150 Research Lane, NIG 4Y5, Guelph, Ontario, Canada. mfeher@nanodesign.com
Sourial
E
E
Schmidt
J M
JM
D001812:Blood-Brain Barrier / Q000502:physiology*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D016208:Databases, Factual; D008055:Lipids / Q000737:chemistry; D008954:Models, Biological; D015233:Models, Statistical; D008970:Molecular Weight; D012044:Regression Analysis
D008055:Lipids