chemotyper
Free GUI application to perform chemotype matches interactively *** Download the latest compiled version from the "Releases" tab
Science Score: 67.0%
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Low similarity (11.0%) to scientific vocabulary
Repository
Free GUI application to perform chemotype matches interactively *** Download the latest compiled version from the "Releases" tab
Statistics
- Stars: 2
- Watchers: 0
- Forks: 1
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
Welcome to ChemoTyper
ChemoTyper application
The ChemoTyper application is a tool that allows for searching, matching, and highlighting chemotypes - chemical substructures or subgraphs with optionally embedded atom, bond, electronic, or molecular properties - 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).
Chemotype Editor application
Chemotype Editor is a graphical user interface (GUI) application for creating and editing chemotypes. Please visit the Chemotype Editor repository on GitHub.
References
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.
Owner
- Name: Molecular Networks Altamira
- Login: mn-am
- Kind: organization
- Email: info@mn-am.com
- Website: mn-am.com
- Repositories: 1
- Profile: https://github.com/mn-am
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
title: "ChemoTyper"
version: 1.3 r14761
date-released: 2023-09-29
url: "https://github.com/mn-am/chemotyper"
preferred-citation:
type: article
authors:
- family-names: "Yang"
given-names: "Chihae"
- family-names: "Tarkhov"
given-names: "Aleksey"
- family-names: "Maruszcyk"
given-names: "Joerg"
- family-names: "Bienfait"
given-names: "Bruno"
- family-names: "Gasteiger"
given-names: "Johann"
- family-names: "Kleinoeder"
given-names: "Thomas"
- family-names: "Magdziarz"
given-names: "Tomasz"
- family-names: "Sacher"
given-names: "Oliver"
- family-names: "Schwab"
given-names: "Christof H."
- family-names: "Schwoebel"
given-names: "Johannes"
- family-names: "Terfloth"
given-names: "Lothar"
- family-names: "Arvidson"
given-names: "Kirk"
- family-names: "Richard"
given-names: "Ann"
- family-names: "Worth"
given-names: "Andrew"
- family-names: "Rathman"
given-names: "James"
doi: "10.1021/ci500667v"
journal: "Journal of Chemical Information and Modeling"
start: 510 # First page number
end: 528 # Last page number
title: "New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling"
issue: 3
volume: 55
year: 2015
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