New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling.

Johannes Schwöbel

Chihae Yang Aleksey Tarkhov Jörg Marusczyk Bruno Bienfait Johann Gasteiger Thomas Kleinöder Tomasz Magdziarz Oliver Sacher Christof H. Schwab Johannes Schwöbel Lothar Terfloth Kirk Arvidson Ann Richard Andrew P. Worth James Rathman New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. 510-528 2015 55 J. Chem. Inf. Model. 3 https://doi.org/10.1021/ci500667v https://www.wikidata.org/entity/Q35554392 db/journals/jcisd/jcisd55.html#YangTMBGKMSSSTA15

Johannes Schwöbel Bruno Bienfait Johann Gasteiger Thomas Kleinöder Jörg Marusczyk Oliver Sacher Christof H. Schwab Aleksey Tarkhov Lothar Terfloth Mark T. D. Cronin Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system. 8 2012 4 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-4-S1-O8 https://www.wikidata.org/entity/Q45789292 db/journals/jcheminf/jcheminf4S.html#SchwobelBGKMSSTTC12

Johannes Schwöbel Judith C. Madden Mark T. D. Cronin Application of a chemical reactivity database to predict toxicity for reactive mechanisms. 18 2011 3 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-3-S1-P18 https://www.wikidata.org/entity/Q59265955 db/journals/jcheminf/jcheminf3S.html#SchwobelMC11

Johannes Schwöbel Ralf-Uwe Ebert Ralph Kühne Gerrit Schüürmann Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters. 1454-1464 2009 30 J. Comput. Chem. 9 https://doi.org/10.1002/jcc.21166 https://www.wikidata.org/entity/Q51674123 db/journals/jcc/jcc30.html#SchwobelEKS09

Johannes Schwöbel Ralf-Uwe Ebert Ralph Kühne Gerrit Schüürmann Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters. 956-962 2009 49 J. Chem. Inf. Model. 4 https://doi.org/10.1021/ci900040z https://www.wikidata.org/entity/Q39994122 db/journals/jcisd/jcisd49.html#SchwobelEKS09

Kirk Arvidson Bruno Bienfait Mark T. D. Cronin Ralf-Uwe Ebert Johann Gasteiger Thomas Kleinöder Ralph Kühne Judith C. Madden Tomasz Magdziarz Jörg Marusczyk James Rathman Ann Richard Oliver Sacher Gerrit Schüürmann Christof H. Schwab Aleksey Tarkhov Lothar Terfloth Andrew P. Worth Chihae Yang