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This article is part of the supplement: 3rd German Conference on Chemoinformatics: 21. CIC-Workshop

Open AccessPoster presentation

The use of quantum chemistry in the prediction of ADME-Tox properties

S Van Damme and P Bultinck

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

corresponding author email

from 3rd German Conference on Chemoinformatics
Goslar, Germany. 11-13 November 2007

Chemistry Central Journal 2008, 2(Suppl 1):P16doi:10.1186/1752-153X-2-S1-P16

Published: 26 March 2008

First paragraph (this article has no abstract)

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].


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