1 Biostructural Research, Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, Københavns Universitet 2 Lhasa Ltd. 3 Department of Drug Design and Pharmacology, Faculty of Pharmaceutical Sciences, Københavns Universitet 4 Department of Drug Design and Pharmacology, Faculty of Pharmaceutical Sciences, Københavns Universitet
To enhance the discrimination rate for methods applying structural alerts and biotransformation rules in the prediction of toxicity and drug metabolism we have developed a set of novel fragment based atomic descriptors. These atomic descriptors encode the properties of the fragments separating an atom from the closest end of a branch or the molecule. The end of a branch and the end of a molecule, as well as the selection of the fragments, are made by an algorithm that uses only the distance matrix of the molecule. The novel descriptors are applied to a small set of biotransformation rules and are shown to be able to reduce the number of unconfirmed positives by up to 58 %. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Molecular Informatics, 2013, Vol 32, Issue 1, p. 81-86
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