Chemotypes are a new approach for representing molecules, chemical substructures and patterns, reaction rules, and reactions. Chemotypes are capable of integrating types of information beyond what is possible using current representation methods (e.g., SMARTS patterns) or reaction transformations (e.g., SMIRKS, reaction SMILES). Chemotypes are expressed in the XML-based Chemical Subgraphs and Reactions Markup Language (CSRML), and can be encoded not only with connectivity and topology but also with properties of atoms, bonds, electronic systems, or molecules. CSRML has been developed in parallel with a public set of chemotypes, i.e., the ToxPrint chemotypes, which are designed to provide excellent coverage of environmental, regulatory, and commercial-use chemical space, as well as to represent chemical patterns and properties especially relevant to various toxicity concerns. A software application, ChemoTyper has also been developed and made publicly available in order to enable chemotype searching and fi...
['Chihae Yang', 'A. Tarkhov', 'Jörg Marusczyk', 'Bruno Bienfait', 'Johann Gasteiger', 'Thomas Kleinoeder', 'Tomasz Magdziarz', 'Oliver Sacher', 'Christof H. Schwab', 'Johannes Schwoebel', 'Lothar Terfloth', 'Kirk Arvidson', 'Ann M. Richard', 'Andrew Worth', 'James F. Rathman']
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling