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  • Publisher:
    WILEY
  • Publication Date:
    Jan 2013
  • Reference:
    Molecular Informatics, 2013, 32(1), pp81-86
  • DOI:
    10.1002/minf.201200092
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  • Publication Type:
    Paper
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Use of Novel Atomic Fragment Based Descriptors

Long A; Rydberg P;

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%.

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