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Predicting blood-brain transport of drugs: a computational approach
S C Basak1, B D Gute, L R Drewes
1Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
Pharmaceutical Research
|May 1, 1996
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.