PREDICTING BLOOD-BRAIN TRANSPORT OF DRUGS - A COMPUTATIONAL APPROACH

Purpose. This study was conducted to determine the efficacy of using n onempirical parameters in the estimation of blood-brain transport, inf erred from central nervous system (CNS) activity, for a set of twenty- eight compounds. Methods. A discriminant function analysis was used to construct three distinct models based on topological indices, a hydro gen-bonding parameter, and logP. Results. These models correctly predi ct the CNS activity of twenty-seven of the twenty-eight compounds. Con clusions. Nonempirical parameters may be used effectively in the estim ation the cerebrovascular penetration for known and newly designed dru gs.