Enrichment of true positives from structural alerts through the use of novel atomic fragment based descriptors
Research output: Contribution to journal › Journal article › Research › peer-review
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 %.
Original language | English |
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Journal | Molecular Informatics |
Volume | 32 |
Issue number | 1 |
Pages (from-to) | 81-86 |
Number of pages | 6 |
ISSN | 1868-1743 |
DOIs | |
Publication status | Published - 1 Jan 2013 |
ID: 45249242