Chemistry Central Journal volume 2, Article number: P16 (2008)
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].
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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.
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.
Van Damme, S., Bultinck, P. The use of quantum chemistry in the prediction of ADME-Tox properties. Chemistry Central Journal 2 (Suppl 1), P16 (2008). https://doi.org/10.1186/1752-153X-2-S1-P16
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DOI: https://doi.org/10.1186/1752-153X-2-S1-P16