Predicting blood-brain transport of drugs: A computational approach

Purpose. This study was conducted to determine the efficacy of using nonempirical parameters in the estimation of blood-brain transport, inferred 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 hydrogen-bonding parameter, and logP. Results. These models correctly predict the CNS activity of twenty-seven of the twenty-eight compounds. Conclusions. Nonempirical parameters may be used effectively in the estimation the cerebrovascular penetration for known and newly designed drugs.