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]. 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].
Highlights
3rd German Conference on Chemoinformatics: 21
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 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]
Summary
3rd German Conference on Chemoinformatics: 21. CIC-Workshop 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 . Address: Department of Inorganic and Physical Chemistry, University of Ghent, Krijgslaan 281 S3, B-9000 Gent, Belgium * Corresponding author from 3rd German Conference on Chemoinformatics Goslar, Germany.
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