Molecular determinants of blood-brain barrier permeation

Werner J. Geldenhuys, Afroz S. Mohammad, Chris E. Adkins, Paul R. Lockman

Research output: Contribution to journalReview articlepeer-review

49 Scopus citations


The blood-brain barrier (BBB) is a microvascular unit which selectively regulates the permeability of drugs to the brain. With the rise in CNS drug targets and diseases, there is a need to be able to accurately predict a priori which compounds in a company database should be pursued for favorable properties. In this review, we will explore the different computational tools available today, as well as underpin these to the experimental methods used to determine BBB permeability. These include in vitro models and the in vivo models that yield the dataset we use to generate predictive models. Understanding of how these models were experimentally derived determines our accurate and predicted use for determining a balance between activity and BBB distribution.

Original languageEnglish (US)
Pages (from-to)961-971
Number of pages11
JournalTherapeutic Delivery
Issue number8
StatePublished - Aug 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 Future Science Ltd.


  • high-throughput
  • in silico
  • logPS
  • nutrient transporters
  • virtual screening


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