A decision tree for estimating carcinogenicity and mutagenicity by discriminant analysis and structural rules, based on published in the document [Benigni 2008];

Available since ToxTree 1.30.

The structure alerts have been updated since ToxTree 2.60, according to [Benigni 2013].

Developed by by IdeaConsult Ltd., (Sofia, Bulgaria) and Istituto Superiore di Sanita for JRC IHCP Computational Toxicology and Modelling

Screenshots: Main screen , Decision tree

Reference

Benigni 2007
R. Benigni, C. Bossa, T. Netzeva, A. Rodomonte, and I. Tsakovska (2007) Mechanistic QSAR of aromatic amines: new models for discriminating between mutagens and nonmutagens, and validation of models for carcinogens. Environ mol mutag 48:754-771
Benigni 2008
R. Benigni, C. Bossa, N. Jeliazkova, T. Netzeva, and A. Worth. The Benigni / Bossa rulebase for mutagenicity and carcinogenicity - a module of Toxtree (European Commission report EUR 23241)
Benigni 2013
Benigni, R., Bossa, C., & Tcheremenskaia, O. (2013). Nongenotoxic carcinogenicity of chemicals: mechanisms of action and early recognition through a new set of structural alerts. Chemical Reviews, 113(5), 2940�57. doi:10.1021/cr300206t

For developers

  • Source

    source code

  • Maven artifact

    Artifact

    <dependency>
      <groupId>toxtree</groupId>
      <artifactId>toxtree-mutant</artifactId>
      <version>3.0.0</version>
    </dependency>
    

    Repository

       <repository>
            <id>ambit-releases</id>
            <url>https://nexus.ideaconsult.net/content/repositories/releases</url>
        </repository>
    

Back to top

Version: 3.0.2-SNAPSHOT. Last Published: 2017-09-27.