Gerhard Klebe
Orcid: 0000-0002-4913-390XAffiliations:
- University of Marburg, Germany
According to our database1,
Gerhard Klebe
authored at least 51 papers
between 1989 and 2020.
Collaborative distances:
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Bibliography
2020
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms.
J. Chem. Inf. Model., 2020
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics.
J. Chem. Inf. Model., 2020
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals.
J. Chem. Inf. Model., 2020
2016
IEEE Trans. Knowl. Data Eng., 2016
Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?
J. Chem. Inf. Model., 2016
2015
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real.
J. Chem. Inf. Model., 2015
Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 2015
2014
IEEE ACM Trans. Comput. Biol. Bioinform., 2014
IEEE ACM Trans. Comput. Biol. Bioinform., 2014
Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity.
J. Chem. Inf. Model., 2014
A new method for rapid comparison of protein binding pockets by capturing spatial distributions.
J. Cheminformatics, 2014
2013
Local Clique Merging: An Extension of the Maximum Common Subgraph Measure with Applications in Structural Bioinformatics.
Proceedings of the Algorithms from and for Nature and Life, 2013
WIREs Data Mining Knowl. Discov., 2013
Cavities Tell More than Sequences: Exploring Functional Relationships of Proteases via Binding Pockets.
J. Chem. Inf. Model., 2013
J. Cheminformatics, 2013
2012
Proceedings of the 6th IEEE International Conference on Digital Ecosystems and Technologies, 2012
2011
IEEE ACM Trans. Comput. Biol. Bioinform., 2011
IEEE ACM Trans. Comput. Biol. Bioinform., 2011
MiniMuDS: A New Optimizer using Knowledge-Based Potentials Improves Scoring of Docking Solutions.
J. Chem. Inf. Model., 2011
<i>DSX</i>: A Knowledge-Based Scoring Function for the Assessment of Protein-Ligand Complexes.
J. Chem. Inf. Model., 2011
J. Cheminformatics, 2011
LigpKa - a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations.
J. Cheminformatics, 2011
Bioinform., 2011
2010
GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm.
J. Chem. Inf. Model., 2010
Efficient Similarity Retrieval of Protein Binding Sites based on Histogram Comparison.
Proceedings of the German Conference on Bioinformatics 2010, 2010
2009
Secbase: Database Module To Retrieve Secondary Structure Elements with Ligand Binding Motifs.
J. Chem. Inf. Model., 2009
J. Chem. Inf. Model., 2009
Evolutionary construction of multiple graph alignments for the structural analysis of biomolecules.
Bioinform., 2009
Efficient Construction of Multiple Geometrical Alignments for the Comparison of Protein Binding Sites.
Proceedings of the Ninth International Conference on Intelligent Systems Design and Applications, 2009
2008
J. Chem. Inf. Model., 2008
2007
IEEE ACM Trans. Comput. Biol. Bioinform., 2007
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations.
Nucleic Acids Res., 2007
Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study.
J. Chem. Inf. Model., 2007
Graph Alignment: Fuzzy Pattern Mining for the Structural Analysis of Protein Active Sites.
Proceedings of the FUZZ-IEEE 2007, 2007
2006
AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB.
Nucleic Acids Res., 2006
3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors.
J. Chem. Inf. Model., 2006
2005
Proceedings of the Advances in Bioinformatics and Its Applications, 2005
2004
Comparison of substructural epitopes in enzyme active sites using self-organizing maps.
J. Comput. Aided Mol. Des., 2004
Bioinform., 2004
Proceedings of the German Conference on Bioinformatics (GCB 2004), Bielefeld, 2004
2003
J. Chem. Inf. Comput. Sci., 2003
Efficient Similarity Search in Protein Structure Databases: Improving Cliqae-Detection through Clique Hashing.
Proceedings of the German Conference on Bioinformatics, 2003
2000
Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation.
J. Comput. Aided Mol. Des., 2000
1999
Methodological developments and strategies for a fast flexible superposition of drug-size molecules.
J. Comput. Aided Mol. Des., 1999
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries.
J. Comput. Aided Mol. Des., 1999
1997
Superposition of molecules: Electron density fitting by application of fourier transforms.
J. Comput. Chem., 1997
1996
Proceedings of the Bioinformatics, German Conference on Bioinformatics, Leipzig, 1996
1994
J. Chem. Inf. Comput. Sci., 1994
Different approaches toward an automatic structural alignment of drug moleculars: Applications to sterol mimics, thrombin and thermolysin inhibitors.
J. Comput. Aided Mol. Des., 1994
J. Comput. Aided Mol. Des., 1994
1989
Durch die Berechnung von Moleküleigenschaften zum gezielten Entwurf von neuen Wirkstoffen.
Proceedings of the Supercomputer'89: Anwendungen, Architekturen, Trends, 1989