Enrichment of True Positives from Structural Alerts Through the Use of Novel Atomic Fragment Based Descriptors. Issue 1 (11th January 2013)

• Record Type: Journal Article
• Authors: Long, Anthony; Rydberg, Patrik
• Is Part Of: Molecular informatics. Volume 32:Issue 1(2013:Jan.)
• Page Start: 81
• Page End: 86
• Publication Date: 2013-01-11
• Subjects: Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201200092
• Languages: English
• ISSNs: 1868-1743

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <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 %.</p> </abstract>