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Gerrit Schüürmann
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2010 – 2019
- 2011
- [j21]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): 24 (2011) - [j20]Haiying Yu, Ralph Kühne
Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State. J. Chem. Inf. Model. 51(9): 2336-2344 (2011) - 2010
- [j19]Torsten Thalheim, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann:
A Branch-and-Bound approach for tautomer enumeration. J. Cheminformatics 2(S-1): 8 (2010) - [j18]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): 9 (2010) - [j17]Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann:
Modelling dissociation constants of organic acids by local molecular parameters. J. Cheminformatics 2(S-1): 10 (2010) - [j16]Torsten Thalheim
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code. J. Chem. Inf. Model. 50(7): 1223-1232 (2010) - [j15]Haiying Yu, Ralph Kühne
Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure. J. Chem. Inf. Model. 50(11): 1949-1960 (2010)
2000 – 2009
- 2009
- [j14]Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne
Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters. J. Comput. Chem. 30(9): 1454-1464 (2009) - [j13]Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne
Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters. J. Chem. Inf. Model. 49(4): 956-962 (2009) - [j12]Ralph Kühne
Chemical Domain of QSAR Models from Atom-Centered Fragments. J. Chem. Inf. Model. 49(12): 2660-2669 (2009) - 2008
- [j11]Gerrit Schüürmann
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): 2140-2145 (2008) - 2006
- [j10]Ralph Kühne
Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction. J. Chem. Inf. Model. 46(2): 636-641 (2006) - 2005
- [j9]Tatiana I. Netzeva, Aynur O. Aptula
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): 106-114 (2005) - 2003
- [j8]Gerrit Schüürmann
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): 1502-1512 (2003) - 2002
- [j7]Simona Funar-Timofei
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors. J. Chem. Inf. Comput. Sci. 42(4): 788-795 (2002) - [j6]Mark T. D. Cronin, Aynur O. Aptula
Structure-Based Classification of Antibacterial Activity. J. Chem. Inf. Comput. Sci. 42(4): 869-878 (2002) - 2001
- [j5]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): 776-790 (2001) - 2000
- [j4]Gerrit Schüürmann:
Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models. J. Comput. Chem. 21(1): 17-34 (2000) - [j3]Yoshio Iwai, Kohei Yoshida, Yasuhiko Arai, Gerrit Schüürmann
Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models. J. Chem. Inf. Comput. Sci. 40(4): 988-993 (2000)
1990 – 1999
- 1999
- [j2]Julian M. Ivanov, Gerrit Schüürmann
Simple Algorithms for Determining the Molecular Symmetry. J. Chem. Inf. Comput. Sci. 39(4): 728-737 (1999) - 1997
- [j1]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): 1122-1128 (1997)
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