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; Richard J. Sherhod; Jonathan D. Vessey

doi:10.1039/C4TX00071D

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

Laurence Coquin,^a Steven J. Canipa,^a William C. Drewe,^a Lilia Fisk,^a Valerie J. Gillet,^b Mukesh Patel,^a Jeffrey Plante,^a Richard J. Sherhod^ab and Jonathan D. Vessey*^a

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^a Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Holbeck, Leeds, UK
E-mail: jonathan.vessey@lhasalimited.org

^b Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, UK

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.

Toxicology Research

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

Abstract

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