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

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

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    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.

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    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.

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Correspondence to S Van Damme.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Van Damme, S., Bultinck, P. The use of quantum chemistry in the prediction of ADME-Tox properties. Chemistry Central Journal 2, P16 (2008). https://doi.org/10.1186/1752-153X-2-S1-P16

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Keywords

  • Quantum Chemical
  • Drug Design
  • Active Molecule
  • QSAR Model
  • Pharmaceutical Research