October 19, 2006, Third Annual PhysChem Symposium, Obernai, France

Estimating Blood Brain Barrier Penetration Based on Structure

Karim Kassam

Abstract

In the drug discovery process, penetration across the Blood Brain Barrier (BBB) is essential for therapeutics where the site of action is within the Central Nervous System (CNS). Conversely, penetration to the brain must be minimized for compounds that have non-CNS targets, to avoid unwanted side effects. When active transport is not a factor, a compound's ability to cross this barrier is dependant on its physicochemical properties and hence, its structure. This presentation will focus on the highlights from a recent collaboration between ACD/Labs and Gilbert Rishton that resulted in a publication¹ on the use of physicochemical property predictions to estimate the blood brain permeability of known Alzheimer's disease medicines, selected central nervous system drugs, and new secretase inhibitors for Alzheimer's.

¹ Gilbert M. Rishton, Kristen LaBonte, Anthony J. Williams, Karim Kassam & Eduard Kolovanov Curr. Opin. Drug Disc. & Dev.; 2006; 9, (3), 303-313

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