Predicting blood-brain transport of drugs: A computational approach

Subhash C Basak, Brian D Gute, Lester R Drewes

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)775-778
Number of pages4
JournalPharmaceutical Research
Volume13
Issue number5
DOIs
StatePublished - Jun 4 1996

Keywords

  • Brain uptake
  • Central nervous system
  • Hydrogen bonding
  • Lipophilicity
  • Molecular similarity
  • Nonempirical parameters

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