In silico prediction of blood-brain barrier permeation

This review examines the progress that is being made towards the in silico prediction of brain permeation. Following a brief introduction to the blood-brain barrier, the datasets currently available for in silico modeling are discussed. Recent developments in in silico models of brain permeation are summarized in the context of the current state of the art in prediction accuracy. An analysis of recent models is presented, focusing on what such models reveal about the molecular properties that determine brain permeation. The review concludes by presenting the current key issues in this area of research, noting in particular, the paucity of brain permeation data available for modeling. Finally, possible future directions are suggested.