Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation.

Gerrit Schüürmann https://mathgenealogy.org/id.php?id=168313 https://orcid.org/0000-0002-3789-1703 https://www.wikidata.org/entity/Q42869668 https://www.researcherid.com/rid/E-7962-2017 https://id.loc.gov/authorities/names/n97066047 https://d-nb.info/gnd/123620236

Torsten Thalheim Dominik Wondrousch Stefanie Stöckl Denis Mulliner Ralf-Uwe Ebert Ralph Kühne Gerrit Schüürmann Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation. 24 2011 3 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-3-S1-P24 https://www.wikidata.org/entity/Q55416652 db/journals/jcheminf/jcheminf3S.html#ThalheimWSMEKS11

Haiying Yu Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State. 2336-2344 2011 51 J. Chem. Inf. Model. 9 https://doi.org/10.1021/ci200233s https://www.wikidata.org/entity/Q51592329 db/journals/jcisd/jcisd51.html#YuKES11

Torsten Thalheim Ralf-Uwe Ebert Ralph Kühne Gerrit Schüürmann A Branch-and-Bound approach for tautomer enumeration. 8 2010 2 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-2-S1-O8 https://www.wikidata.org/entity/Q59254290 db/journals/jcheminf/jcheminf2S.html#ThalheimEKS10

Stefanie Stöckl Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Prediction of the partition coefficient between air and body compartments from the chemical structure. 9 2010 2 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-2-S1-P9 https://www.wikidata.org/entity/Q46631300 db/journals/jcheminf/jcheminf2S.html#StocklKES10

Haiying Yu Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Modelling dissociation constants of organic acids by local molecular parameters. 10 2010 2 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-2-S1-P10 https://www.wikidata.org/entity/Q59254302 db/journals/jcheminf/jcheminf2S.html#YuKES10

Torsten Thalheim Armin Vollmer Ralf-Uwe Ebert Ralph Kühne Gerrit Schüürmann Tautomer Identification and Tautomer Structure Generation Based on the InChI Code. 1223-1232 2010 50 J. Chem. Inf. Model. 7 https://doi.org/10.1021/ci1001179 https://www.wikidata.org/entity/Q51624686 db/journals/jcisd/jcisd50.html#ThalheimVEKS10

Haiying Yu Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure. 1949-1960 2010 50 J. Chem. Inf. Model. 11 https://doi.org/10.1021/ci100306k https://www.wikidata.org/entity/Q51616164 db/journals/jcisd/jcisd50.html#YuKES10

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

Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Chemical Domain of QSAR Models from Atom-Centered Fragments. 2660-2669 2009 49 J. Chem. Inf. Model. 12 https://doi.org/10.1021/ci900313u https://www.wikidata.org/entity/Q51644508 db/journals/jcisd/jcisd49.html#KuhneES09

Gerrit Schüürmann Ralf-Uwe Ebert Jingwen Chen Bin Wang 0012 Ralph Kühne External Validation and Prediction Employing the Predictive Squared Correlation Coefficient Test Set Activity Mean vs Training Set Activity Mean. 2140-2145 2008 48 J. Chem. Inf. Model. 11 https://doi.org/10.1021/ci800253u https://www.wikidata.org/entity/Q45986941 db/journals/jcisd/jcisd48.html#SchuurmannECWK08

Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction. 636-641 2006 46 J. Chem. Inf. Model. 2 https://doi.org/10.1021/ci0503762 https://www.wikidata.org/entity/Q57004144 db/journals/jcisd/jcisd46.html#KuhneES06

Tatiana I. Netzeva Aynur O. Aptula Emilio Benfenati Mark T. D. Cronin Giuseppina C. Gini Iglika Lessigiarska Uko Maran Marjan Vracko Gerrit Schüürmann Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs. 106-114 2005 45 J. Chem. Inf. Model. 1 https://doi.org/10.1021/ci049747p https://www.wikidata.org/entity/Q45235846 db/journals/jcisd/jcisd45.html#NetzevaABCGLMVS05

Gerrit Schüürmann Simona Funar-Timofei Multilinear Regression and Comparative Molecular Field Analysis (CoMFA) of Azo Dye-Fiber Affinities. 2. Inclusion of Solution-Phase Molecular Orbital Descriptors. 1502-1512 2003 43 J. Chem. Inf. Comput. Sci. 5 https://doi.org/10.1021/ci034064f https://www.wikidata.org/entity/Q47613656 db/journals/jcisd/jcisd43.html#SchuurmannF03

Simona Funar-Timofei Gerrit Schüürmann Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors. 788-795 2002 42 J. Chem. Inf. Comput. Sci. 4 https://doi.org/10.1021/ci010086v https://www.wikidata.org/entity/Q57004223 db/journals/jcisd/jcisd42.html#Funar-TimofeiS02

Mark T. D. Cronin Aynur O. Aptula John C. Dearden Judith C. Duffy Tatiana I. Netzeva Hiren Patel Philip H. Rowe T. Wayne Schultz Andrew P. Worth Konstantinos Voutzoulidis Gerrit Schüürmann Structure-Based Classification of Antibacterial Activity. 869-878 2002 42 J. Chem. Inf. Comput. Sci. 4 https://doi.org/10.1021/ci025501d https://www.wikidata.org/entity/Q57004233 db/journals/jcisd/jcisd42.html#CroninADDNPRSWVS02

Takahiro Suzuki Ralf-Uwe Ebert Gerrit Schüürmann Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds. 776-790 2001 41 J. Chem. Inf. Comput. Sci. 3 https://doi.org/10.1021/ci000154y https://www.wikidata.org/entity/Q57004236 db/journals/jcisd/jcisd41.html#SuzukiES01

Gerrit Schüürmann Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models. 17-34 2000 21 J. Comput. Chem. 1 https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5 db/journals/jcc/jcc21.html#Schuurmann00

Yoshio Iwai Kohei Yoshida Yasuhiko Arai Gerrit Schüürmann Björn Loeprecht Walter M. F. Fabian Takahiro Suzuki Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models. 988-993 2000 40 J. Chem. Inf. Comput. Sci. 4 https://doi.org/10.1021/ci990145t https://www.wikidata.org/entity/Q57004257 db/journals/jcisd/jcisd40.html#IwaiYASLFS00

Julian M. Ivanov Gerrit Schüürmann Simple Algorithms for Determining the Molecular Symmetry. 728-737 1999 39 J. Chem. Inf. Comput. Sci. 4 https://doi.org/10.1021/ci990322q https://www.wikidata.org/entity/Q57004302 db/journals/jcisd/jcisd39.html#IvanovS99

Takahiro Suzuki Ralf-Uwe Ebert Gerrit Schüürmann Development of Both Linear and Nonlinear Methods To Predict the Liquid Viscosity at 20 C of Organic Compounds. 1122-1128 1997 37 J. Chem. Inf. Comput. Sci. 6 https://doi.org/10.1021/ci9704468 db/journals/jcisd/jcisd37.html#SuzukiES97

Aynur O. Aptula Yasuhiko Arai Emilio Benfenati Jingwen Chen Mark T. D. Cronin John C. Dearden Judith C. Duffy Ralf-Uwe Ebert Walter M. F. Fabian Simona Funar-Timofei Giuseppina GiniGiuseppina C. Gini Julian M. Ivanov Yoshio Iwai Ralph Kühne Iglika Lessigiarska Björn Loeprecht Uko Maran Denis Mulliner Tatiana I. Netzeva Hiren Patel Philip H. Rowe T. Wayne Schultz Johannes Schwöbel Stefanie Stöckl Takahiro Suzuki Torsten Thalheim Armin Vollmer Konstantinos Voutzoulidis Marjan Vracko Bin Wang 0012 Dominik Wondrousch Andrew P. Worth Kohei Yoshida Haiying Yu