ChemoTyper - Chemotype Your Molecular Datasets

ChemoTyper

ChemoTyper is an interactive tool that enables the searching and highlighting of chemical chemotypes (substructures or subgraphs) in datasets of molecules for grouping, filtering and categorization purposes. ChemoTyper visualizes chemical structures (provided, e.g., in SD or SMILES format) and chemotypes that are stored in XML-based documents and specified in CSRML (Chemical Subgraph and Reaction Markup Language). The chemotype matches can be visually inspected by highlighted positive matches in the molecules color-coded by the corresponding chemotype.

ChemoTyper houses the ToxPrint chemotype library, a public set of chemotypes developed by Chihae Yang and Altamira LLC for the U.S. FDA, Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety (OFAS).

Chemical structures that match the same chemotypes can be exported as subsets in SD or text-based file formats and vice versa.

Furthermore, ChemoTyper can be used for fingerprinting of chemical structures against chemotypes. The fingerprints are exported in a spreadsheet-compatible file format for further analysis.

Features & Functionality

  • Applicable to a broad range of chemical compound classes
  • Fast and efficient performance and display of multiple chemotype matches
  • Houses the ToxPrint chemotypes library containing over 700 predefined chemotypes
  • Support by the MOSES cheminformatics library for application of structural fragments (substructures) with embedded physicochemical properties (chemotypes)
  • Several options to influence the filtering and subset generation process
  • Fingerprinting against chemotypes

User Interface

  • Graphical user interface

Screenshot

screenshot ChemoTyper

System Requirements

  • Microsoft Windows 7/8/10 (win32)

Additional Info

Downloadable PDFs

Slide Show

  • Chemotypes, ToxPrints and ChemoTyper

ChemoTyper - Profiling Chemical Datasets

Download of Chemotyper

ChemoTyper is available for download for registered users on the ChemoTyper website.