Enrichment of true positives from structural alerts through the use of novel atomic fragment based descriptors

TY - JOUR

T1 - Enrichment of true positives from structural alerts through the use of novel atomic fragment based descriptors

AU - Long, A.

AU - Rydberg, Patrik

PY - 2013/1/1

Y1 - 2013/1/1

N2 - 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 %.

AB - 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 %.

UR - http://www.scopus.com/inward/record.url?scp=84873028586&partnerID=8YFLogxK

U2 - 10.1002/minf.201200092

DO - 10.1002/minf.201200092

M3 - Journal article

C2 - 27481025

AN - SCOPUS:84873028586

SN - 1868-1743

VL - 32

SP - 81

EP - 86

JO - Molecular Informatics

JF - Molecular Informatics

IS - 1

ER -