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New structural alerts for Ames mutagenicity discovered using emerging pattern mining techniques
Laurence Coquin,Steven J. Canipa,William C. Drewe,Lilia Fisk,Valerie J. Gillet,Mukesh Patel,Jeffrey Plante,Jonathan D. Vessey
Toxicology Research Pub Date : 11/05/2014 00:00:00 , DOI:10.1039/C4TX00071D
Abstract

Emerging pattern mining techniques have been applied to datasets of Ames mutagens. The discovered patterns give rise to clusters of compounds from large and biased datasets which are used to develop new structural alerts for mutagenicity in the Derek Nexus expert system.

Graphical abstract: New structural alerts for Ames mutagenicity discovered using emerging pattern mining techniques
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