Gerrit Schüürmann

Orcid: 0000-0002-3789-1703

According to our database1, Gerrit Schüürmann authored at least 21 papers between 1997 and 2011.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2011
Prediction of the Dissociation Constant p<i>K</i><sub>a</sub> of Organic Acids from Local Molecular Parameters of Their Electronic Ground State.
J. Chem. Inf. Model., 2011

Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation.
J. Cheminformatics, 2011

2010
Comparative Analysis of QSAR Models for Predicting p<i>K</i><sub>a</sub> of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure.
J. Chem. Inf. Model., 2010

Tautomer Identification and Tautomer Structure Generation Based on the InChI Code.
J. Chem. Inf. Model., 2010

Modelling dissociation constants of organic acids by local molecular parameters.
J. Cheminformatics, 2010

A Branch-and-Bound approach for tautomer enumeration.
J. Cheminformatics, 2010

Prediction of the partition coefficient between air and body compartments from the chemical structure.
J. Cheminformatics, 2010

2009
Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters.
J. Chem. Inf. Model., 2009

Chemical Domain of QSAR Models from Atom-Centered Fragments.
J. Chem. Inf. Model., 2009

Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters.
J. Comput. Chem., 2009

2008
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient Test Set Activity Mean vs Training Set Activity Mean.
J. Chem. Inf. Model., 2008

2006
Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction.
J. Chem. Inf. Model., 2006

2005
Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs.
J. Chem. Inf. Model., 2005

2003
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., 2003

2002
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors.
J. Chem. Inf. Comput. Sci., 2002

Structure-Based Classification of Antibacterial Activity.
J. Chem. Inf. Comput. Sci., 2002

2001
Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds.
J. Chem. Inf. Comput. Sci., 2001

2000
Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models.
J. Chem. Inf. Comput. Sci., 2000

Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models.
J. Comput. Chem., 2000

1999
Simple Algorithms for Determining the Molecular Symmetry.
J. Chem. Inf. Comput. Sci., 1999

1997
Development of Both Linear and Nonlinear Methods To Predict the Liquid Viscosity at 20 C of Organic Compounds.
J. Chem. Inf. Comput. Sci., 1997


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