Predicting blood-brain transport of drugs: a computational approach.
OBJECTIVE
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.
Basak
S C
SC
Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
Gute
B D
BD
Drewes
L R
LR
D001812:Blood-Brain Barrier; D008956:Models, Chemical; D010599:Pharmacokinetics