Welcome to ChemoTyper
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).
- 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.
For technical support please contact email@example.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.
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.