1752-153X-2-S1-P16 1752-153X Poster presentation <p>The use of quantum chemistry in the prediction of ADME-Tox properties</p> Van Damme S Bultinck P

Department of Inorganic and Physical Chemistry, University of Ghent, Krijgslaan 281 S3, B-9000 Gent, Belgium

 Chemistry Central Journal <p>3rd German Conference on Chemoinformatics: 21. CIC-Workshop</p> Meeting abstracts - A single PDF containing all abstracts in this Supplement is available here. http://www.biomedcentral.com/content/pdf/1752-153X-2-S1-info.pdf <p>3rd German Conference on Chemoinformatics</p> Goslar, Germany 11-13 November 2007 http://www.gdch.de/gcc2007 1752-153X 2008 2 Suppl 1 P16 http://www.journal.chemistrycentral.com/content/2/S1/P16 10.1186/1752-153X-2-S1-P16 26 03 2008 2008 Van Damme and Bultinck

ADME-Tox properties are very important in pharmaceutical research, determining the fate of many molecules in the drug design sequence. Knowledge of ADME-Tox properties in the earliest stages of drug design is therefore highly desirable. The aim of this investigation is to construct low throughput in silico QSAR models in which ADME-Tox properties of single compounds are predicted with high accuracy based on Quantum Chemical information 1.

The possible role of quantum chemical information in chemoinformatics is discussed, with a closer look to the advantages, disadvantages and capabilities of quantum chemical descriptors in QSAR environments.

The use of quantum chemical information is explained by a worked-out example concerning the distribution of medicinal active molecules through the blood-brain barrier 2.

 <p>Quantum chemical descriptors in QSAR</p> Karelson M Computational Medicinal Chemistry for Drug Discovery Dekker Inc., NY Bultinck P, De Winter H, Langenaeker W, Tollenaere JP 2004 641 667 <p>Prediction of Blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors</p> Van Damme S Langenaeker W Bultinck P Journal of Molecular graphics and modelling 2007 in press. doi:10.1016/j.jmgm.2007.11.004.