Lanevskij K.,Pharma Algorithms Inc |
Japertas P.,Pharma Algorithms Inc |
Didziapetris R.,Pharma Algorithms Inc |
Petrauskas A.,Pharma Algorithms Inc
Neuromethods | Year: 2010
This chapter presents a mechanistic approach to in silico prediction of blood-brain barrier penetration by drugs and drug-like molecules. Focus is brought to critical analysis of experimental data used for modeling; several factors affecting data quality are discussed. The main experimental techniques used for measuring brain uptake are also briefly reviewed. The chapter provides a theoretical background for obtaining physicochemically reasonable and easily interpretable predictions of passive diffusion across blood-brain barrier, as well as some general advices regarding descriptor selection and model development. © 2010 Humana Press, a part of Springer Science+Business Media, LLC.