Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Structural Alerts of Mutagens and Carcinogens

Author(s): Romualdo Benigni, Cecilia Bossa.

Abstract:

This paper summarizes the evidence on the Structural Alerts of mutagenicity and carcinogenicity. The Structural Alerts are molecular substructures or reactive groups that are related to the carcinogenic and mutagenic properties of the chemicals, and represent a sort of “ codification ” of a long series of studies aimed at highlighting the mechanisms of action of the mutagenic and carcinogenic chemicals. The identification of the Structural Alerts has had a great value both in terms of understanding mechanisms, and of assessing the risk posed by chemicals. This mini-review illustrates a number of case studies where the Structural Alerts have played a fundamental role in risk assessment, and describes recent work aimed at expanding or refining the knowledge on the Structural Alerts through the use of Artificial Intelligence and Data Mining approaches.

Keywords: Risk assessment, artificial intelligence, chemical description, data mining, software, action mechanism

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Article Details

VOLUME: 2
ISSUE: 2
Year: 2006
Page: [169 - 176]
Pages: 8
DOI: 10.2174/157340906777441663
Price: $58