Welcome to ChemoTyper

ChemoTyper application

The ChemoTyper application is a tool that allows for searching and highlighting chemotypes (chemical substructures or subgraphs) in datasets of molecules. Typical applications are as follows.

• Searching for structural alerts for toxicity in chemical structure files
• Filtering of chemical structures according to chemotypes
• Visualization and inspection of chemotypes
• Grouping of chemicals according to chemotypes, and
• Fingerprinting of chemical structure sets against chemotypes

The ChemoTyper application houses the ​ToxPrint chemotypes library. The ​ToxPrint chemotypes library is a public set of chemotypes developed by Altamira LLC for the CERES project of the U.S. FDA Center for Food Safety and Applied Nutrition (CFSAN). The ​ToxPrint chemotypes library contains three basic subsets.

• Generic structural fragments
• Ashby-Tennant genotoxic carcinogen rules ​(J Ashby, RW Tennant 1988)
• Cancer TTC categories ​(R Kroes et. al. 2004).

References

• ​C Yang, A Tarkhov, J Marusczyk, B Bienfait, J Gasteiger, T Kleinoeder, T Magdziarz, O Sacher, CH Schwab, J Schwoebel, L Terfloth, K Arvidson, A Richard, A Worth, J Rathman. New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. J. Chem. Inf. Model. 2015, 55(3), 510-528.

Contact

For technical support please contact ​support@mn-am.com.

How to Cite ChemoTyper

Please use the full information provided in the section "Cite this repository" in the "About" tab or as a minimum as follows.

(a) Yang et al. J. Chem. Inf. Model. 2015, 55(3), 510-528 (DOI: doi.org/10.1021/ci500667v). (b) Chemotyper application by MN-AM, Version 1.3 r14761, github.com/mn-am/chemotyper, accessed on $DATE.

Acknowledgement

The ChemoTyper application was developed by Molecular Networks GmbH, Erlangen, Germany under a contract from the U.S. FDA Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety.

The XML-based substructure (or chemotype) definition language CSRML was co-developed in collaboration with Altamira LLC, Columbus, OH, USA.

Visit the ​website of Molecular Networks GmbH and Altamira LLC.