A Toxtree plugin, predicting sites of metabolism and metabolites.

Available since ToxTree 2.1.0

Developed by Patrik Rydberg (SMARTCyp) and Ideaconsult Ltd. (Toxtree plugin, metabolite generation).

Screenshots: Main screen , Decision tree

Reference

Rydberg, 2010
Patrik Rydberg, David E. Gloriam, Jed Zaretzki, Curt Breneman, Lars Olsen, SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism, ACS Med. Chem. Lett., 2010, 1 (3), pp 96-100.
Rydberg, 2010
Patrik Rydberg, David Gloriam and Lars Olsen, The SMARTCyp cytochrome P450 metabolism prediction server, Bioinformatics, 2010, 26, 2988-2989

For developers

  • Source

SMARTCyp source code

SMARTCyp ToxTree module source code

  • Maven artifact

    Artifact

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

    Repository

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

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