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