Gerrit Schüürmann

21 papers Journal 21

Year	Rank	Type	Title / Venue / Authors
2011	J	`jnl`	Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation. J. Cheminformatics Torsten Thalheim, Dominik Wondrousch, Stefanie Stöckl, Denis Mulliner, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
2011	J	`jnl`	Prediction of the Dissociation Constant p J. Chem. Inf. Model. Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2010	J	`jnl`	A Branch-and-Bound approach for tautomer enumeration. J. Cheminformatics Torsten Thalheim, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
2010	J	`jnl`	Comparative Analysis of QSAR Models for Predicting p J. Chem. Inf. Model. Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2010	J	`jnl`	Modelling dissociation constants of organic acids by local molecular parameters. J. Cheminformatics Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2010	J	`jnl`	Prediction of the partition coefficient between air and body compartments from the chemical structure. J. Cheminformatics Stefanie Stöckl, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2010	J	`jnl`	Tautomer Identification and Tautomer Structure Generation Based on the InChI Code. J. Chem. Inf. Model. Torsten Thalheim, Armin Vollmer, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
2009	J	`jnl`	Chemical Domain of QSAR Models from Atom-Centered Fragments. J. Chem. Inf. Model. Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2009	J	`jnl`	Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters. J. Comput. Chem. Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
2009	J	`jnl`	Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters. J. Chem. Inf. Model. Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann
2008	J	`jnl`	External Validation and Prediction Employing the Predictive Squared Correlation Coefficient Test Set Activity Mean vs Training Set Activity Mean. J. Chem. Inf. Model. Gerrit Schüürmann, Ralf-Uwe Ebert, Jingwen Chen, Bin Wang, Ralph Kühne
2006	J	`jnl`	Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction. J. Chem. Inf. Model. Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
2005	J	`jnl`	Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs. J. Chem. Inf. Model. Tatiana I. Netzeva, Aynur O. Aptula, Emilio Benfenati, Mark T. D. Cronin, Giuseppina C. Gini, Iglika Lessigiarska, Uko Maran, Marjan Vracko, Gerrit Schüürmann
2003	J	`jnl`	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. Gerrit Schüürmann, Simona Funar-Timofei
2002	J	`jnl`	Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors. J. Chem. Inf. Comput. Sci. Simona Funar-Timofei, Gerrit Schüürmann
2002	J	`jnl`	Structure-Based Classification of Antibacterial Activity. J. Chem. Inf. Comput. Sci. 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
2001	J	`jnl`	Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds. J. Chem. Inf. Comput. Sci. Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann
2000	J	`jnl`	Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models. J. Chem. Inf. Comput. Sci. Yoshio Iwai, Kohei Yoshida, Yasuhiko Arai, Gerrit Schüürmann, Björn Loeprecht, Walter M. F. Fabian, Takahiro Suzuki
2000	J	`jnl`	Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models. J. Comput. Chem. Gerrit Schüürmann
1999	J	`jnl`	Simple Algorithms for Determining the Molecular Symmetry. J. Chem. Inf. Comput. Sci. Julian M. Ivanov, Gerrit Schüürmann
1997	J	`jnl`	Development of Both Linear and Nonlinear Methods To Predict the Liquid Viscosity at 20 C of Organic Compounds. J. Chem. Inf. Comput. Sci. Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann