Gerrit Schüürmann

Publication Activity (10 Years)

Years Active: 1997-2011
Publications (10 Years): 0

Publications

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. J. Cheminformatics 3 (S-1) (2011)
Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
of Organic Acids from Local Molecular Parameters of Their Electronic Ground State. J. Chem. Inf. Model. 51 (9) (2011)
Torsten Thalheim, Armin Vollmer, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code. J. Chem. Inf. Model. 50 (7) (2010)
Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure. J. Chem. Inf. Model. 50 (11) (2010)
Stefanie Stöckl, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
Prediction of the partition coefficient between air and body compartments from the chemical structure. J. Cheminformatics 2 (S-1) (2010)
Torsten Thalheim, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
A Branch-and-Bound approach for tautomer enumeration. J. Cheminformatics 2 (S-1) (2010)
Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
Modelling dissociation constants of organic acids by local molecular parameters. J. Cheminformatics 2 (S-1) (2010)
Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
Chemical Domain of QSAR Models from Atom-Centered Fragments. J. Chem. Inf. Model. 49 (12) (2009)
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. J. Comput. Chem. 30 (9) (2009)
Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters. J. Chem. Inf. Model. 49 (4) (2009)
Gerrit Schüürmann, Ralf-Uwe Ebert, Jingwen Chen, Bin Wang, Ralph Kühne
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient Test Set Activity Mean vs Training Set Activity Mean. J. Chem. Inf. Model. 48 (11) (2008)
Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction. J. Chem. Inf. Model. 46 (2) (2006)
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. J. Chem. Inf. Model. 45 (1) (2005)
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. J. Chem. Inf. Comput. Sci. 43 (5) (2003)
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. J. Chem. Inf. Comput. Sci. 42 (4) (2002)
Simona Funar-Timofei, Gerrit Schüürmann
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors. J. Chem. Inf. Comput. Sci. 42 (4) (2002)
Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann
Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
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. J. Chem. Inf. Comput. Sci. 40 (4) (2000)
Gerrit Schüürmann
Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models. J. Comput. Chem. 21 (1) (2000)
Julian M. Ivanov, Gerrit Schüürmann
Simple Algorithms for Determining the Molecular Symmetry. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
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. J. Chem. Inf. Comput. Sci. 37 (6) (1997)