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

  • S Van Damme
  • P Bultinck
Open Access
Poster presentation
  • 2.3k Downloads

Keywords

Quantum Chemical Drug Design Active Molecule QSAR Model Pharmaceutical Research 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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].

References

  1. 1.
    Karelson M: Quantum chemical descriptors in QSAR. Computational Medicinal Chemistry for Drug Discovery. Edited by: Bultinck P, De Winter H, Langenaeker W, Tollenaere JP. 2004, Dekker Inc., NY, 641-667.Google Scholar
  2. 2.
    Van Damme S, Langenaeker W, Bultinck P: Prediction of Blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors. Journal of Molecular graphics and modelling. 2007, in press. doi:10.1016/j.jmgm.2007.11.004.Google Scholar

Copyright information

© Van Damme and Bultinck 2008

Authors and Affiliations

  • S Van Damme
    • 1
  • P Bultinck
    • 1
  1. 1.Department of Inorganic and Physical ChemistryUniversity of GhentGentBelgium

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