A Review of Methods for Computational Prediction of Blood-Brain Partitioning

Author: Kaznessis, Yiannis N.

Source: Current Medicinal Chemistry - Central Nervous System Agents, Volume 5, Number 3, September 2005 , pp. 185-191(7)

Publisher: Bentham Science Publishers

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Abstract:

Advances in combinatorial synthesis and high throughput screening have resulted in libraries containing hundreds of thousands of drug candidate compounds. Computational prediction of properties that will determine the utility of a drug molecule has become a sine qua non in the pharmaceutical industry, because of the appreciation that ADMET properties must be considered early in the discovery process and the higher cost of experimental alternatives. In this paper we are reviewing the models developed recently to predict the permeation of organic molecules through the blood-brain barrier.

Keywords: blood-brain partition coefficient; computer simulations; qsar

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1568015054863864

Affiliations: 1: Department of Chemical Engineering and Materials Science, and Digital Technology Center, University of Minnesota, Minneapolis, MN 55455, USA.

Publication date: 2005-09-01