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dc.contributor.authorYANG Chihaeen_GB
dc.contributor.authorTARKHOV Alekseyen_GB
dc.contributor.authorMARUSCZYK Jörgen_GB
dc.contributor.authorBIENFAIT Brunoen_GB
dc.contributor.authorGASTEIGER Jen_GB
dc.contributor.authorKLEINOEDER Thomasen_GB
dc.contributor.authorMAGDZIARZ Tomaszen_GB
dc.contributor.authorSACHER Oliveren_GB
dc.contributor.authorSCHWAB Cen_GB
dc.contributor.authorSCHWOEBEL Johannesen_GB
dc.contributor.authorTERFLOTH Lotharen_GB
dc.contributor.authorARVIDSON Ken_GB
dc.contributor.authorRICHARD Annen_GB
dc.contributor.authorWORTH Andrewen_GB
dc.contributor.authorRATHMAN Jamesen_GB
dc.identifier.citationJOURNAL OF CHEMICAL INFORMATION AND MODELING vol. 55 no. 3 p. 510−528en_GB
dc.description.abstractChemotypes, a new representation method for chemical substructures, molecules, reaction rules, and reactions, have been developed. This new approach overcomes the limitations of current representation methods for substructures (e.g., SMARTS) or reaction transformations (e.g., SMIRKS, reaction SMILES). Chemotypes are expressed in an XML-based language and can be encoded not only with connectivity and topology, but also with properties of atoms, bonds, electronic systems, or molecules. The language has been developed in parallel with a public set of chemotypes, i.e., the ToxPrint chemotypes, which represent the chemical space relevant to various toxicity endpoints. A software application, ChemoTyper has also been developed and made publicly available in order to enable chemotype searching and fingerprinting against a target structure set. The public ChemoTyper houses the ToxPrint chemotype CSRML dictionary, as well as reference implementation so that the query specifications may be adopted by other chemical structure knowledge systems. The full specifications of the XML standard used in chemotypes (CSRML language) are publicly available to facilitate and encourage the exchange of structural knowledge.en_GB
dc.description.sponsorshipJRC.I.5-Systems Toxicologyen_GB
dc.publisherAMER CHEMICAL SOCen_GB
dc.titleNew Publicly Available Chemical Query Language, CSRML, to Support Chemotype Representations for Application to Data Mining and Modelingen_GB
dc.typeArticles in periodicals and booksen_GB
JRC Directorate:Institute for Health and Consumer Protection Historical Collection

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