S C Basak1, B D Gute, L R Drewes. 1. Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
Abstract
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.
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.