Gerhard Klebe - RankMe

52 papers B 1C 1Journal 42Unranked 6

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target─Exploring Options beyond the Flatland. J. Chem. Inf. Model. Anna Santura, Janis Müller, Madita Wolter, Ina-Charlotte Tutzschky, Moritz Ruf, Alexander Metz, Anna Sandner, Stefan Merkl, Gerhard Klebe, Serghei Glinca, Paul Czodrowski
2020	J	`jnl`	Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms. J. Chem. Inf. Model. Tobias Hüfner-Wulsdorf, Gerhard Klebe
2020	J	`jnl`	Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. J. Chem. Inf. Model. Tobias Hüfner-Wulsdorf, Gerhard Klebe
2020	J	`jnl`	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. Tobias Hüfner-Wulsdorf, Gerhard Klebe
2016	J	`jnl`	CavSimBase: A Database for Large Scale Comparison of Protein Binding Sites. IEEE Trans. Knowl. Data Eng. Matthias Leinweber, Thomas Fober, Marc Strickert, Lars Baumgärtner, Gerhard Klebe, Bernd Freisleben, Eyke Hüllermeier
2016	J	`jnl`	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. Michael Betz, Tobias Wulsdorf, Stefan G. Krimmer, Gerhard Klebe
2015	J	`jnl`	Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real. J. Chem. Inf. Model. Timo Krotzky, Christian Grunwald, Ute Egerland, Gerhard Klebe
2015	J	`jnl`	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. Stefan G. Krimmer, Gerhard Klebe
2014	J	`jnl`	A new method for rapid comparison of protein binding pockets by capturing spatial distributions. J. Cheminformatics Timo Krotzky, Gerhard Klebe
2014	J	`jnl`	Extended Graph-Based Models for Enhanced Similarity Search in Cavbase. IEEE ACM Trans. Comput. Biol. Bioinform. Timo Krotzky, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe
2014	J	`jnl`	Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity. J. Chem. Inf. Model. Timo Krotzky, Thomas Rickmeyer, Thomas Fober, Gerhard Klebe
2014	J	`jnl`	Identification of Functionally Related Enzymes by Learning-to-Rank Methods. IEEE ACM Trans. Comput. Biol. Bioinform. Michiel Stock, Thomas Fober, Eyke Hüllermeier, Serghei Glinca, Gerhard Klebe, Tapio Pahikkala, Antti Airola, Bernard De Baets, Willem Waegeman
2014	J	`jnl`	Identification of functionally related enzymes by learning-to-rank methods. CoRR Michiel Stock, Thomas Fober, Eyke Hüllermeier, Serghei Glinca, Gerhard Klebe, Tapio Pahikkala, Antti Airola, Bernard De Baets, Willem Waegeman
2013	J	`jnl`	Cavities Tell More than Sequences: Exploring Functional Relationships of Proteases via Binding Pockets. J. Chem. Inf. Model. Serghei Glinca, Gerhard Klebe
2013	J	`jnl`	Extended graph-based models for enhanced similarity retrieval in Cavbase. J. Cheminformatics Timo Krotzky, Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier
2013	J	`jnl`	Graph-based methods for protein structure comparison. WIREs Data Mining Knowl. Discov. Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier
2013	—	`ch.`	Local Clique Merging: An Extension of the Maximum Common Subgraph Measure with Applications in Structural Bioinformatics. Algorithms from and for Nature and Life Thomas Fober, Gerhard Klebe, Eyke Hüllermeier
2012	—	`conf`	GPU-based Cloud computing for comparing the structure of protein binding sites. DEST Matthias Leinweber, Lars Baumgärtner, Marco Mernberger, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe, Bernd Freisleben
2011	J	`jnl`	LigpKa - a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations. J. Cheminformatics Paul Czodrowski, Chresten R. Søndergaard, Sebastian Dohm, Gerhard Klebe, Jens Erik Nielsen
2011	J	`jnl`	MiniMuDS: A New Optimizer using Knowledge-Based Potentials Improves Scoring of Docking Solutions. J. Chem. Inf. Model. Andreas Spitzmüller, Hans F. G. Velec, Gerhard Klebe
2011	J	`jnl`	On the validity of popular assumptions in computational drug design. J. Cheminformatics Gerhard Klebe
2011	J	`jnl`	SEGA: Semiglobal Graph Alignment for Structure-Based Protein Comparison. IEEE ACM Trans. Comput. Biol. Bioinform. Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier
2011	J	`jnl`	Superposition and Alignment of Labeled Point Clouds. IEEE ACM Trans. Comput. Biol. Bioinform. Thomas Fober, Serghei Glinca, Gerhard Klebe, Eyke Hüllermeier
2011	J	`jnl`	fconv: format conversion, manipulation and feature computation of molecular data. Bioinform. Gerd Neudert, Gerhard Klebe
2010	—	`conf`	Efficient Similarity Retrieval of Protein Binding Sites based on Histogram Comparison. GCB Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier
2010	J	`jnl`	GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm. J. Chem. Inf. Model. Patrick Pfeffer, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe
2009	C	`conf`	Efficient Construction of Multiple Geometrical Alignments for the Comparison of Protein Binding Sites. ISDA Thomas Fober, Gerhard Klebe, Eyke Hüllermeier
2009	J	`jnl`	Evolutionary construction of multiple graph alignments for the structural analysis of biomolecules. Bioinform. Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier
2009	J	`jnl`	Molecular Docking Screens Using Comparative Models of Proteins. J. Chem. Inf. Model. Hao Fan, John J. Irwin, Benjamin M. Webb, Gerhard Klebe, Brian K. Shoichet, Andrej Sali
2009	J	`jnl`	Secbase: Database Module To Retrieve Secondary Structure Elements with Ligand Binding Motifs. J. Chem. Inf. Model. Oliver Koch, Jason C. Cole, Peter Block, Gerhard Klebe
2008	J	`jnl`	Use of 3D QSAR Models for Database Screening: A Feasibility Study. J. Chem. Inf. Model. Alexander Hillebrecht, Gerhard Klebe
2007	J	`jnl`	Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study. J. Chem. Inf. Model. Paul Czodrowski, Christoph A. Sotriffer, Gerhard Klebe
2007	B	`conf`	Graph Alignment: Fuzzy Pattern Mining for the Structural Analysis of Protein Active Sites. FUZZ-IEEE Eyke Hüllermeier, Nils Weskamp, Gerhard Klebe, Daniel Kuhn
2007	J	`jnl`	Multiple Graph Alignment for the Structural Analysis of Protein Active Sites. IEEE ACM Trans. Comput. Biol. Bioinform. Nils Weskamp, Eyke Hüllermeier, Daniel Kuhn, Gerhard Klebe
2007	J	`jnl`	PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res. Todd J. Dolinsky, Paul Czodrowski, Hui Li, Jens Erik Nielsen, Jan H. Jensen, Gerhard Klebe, Nathan A. Baker
2006	J	`jnl`	3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors. J. Chem. Inf. Model. Alexander Weber, Markus Böhm, Claudiu T. Supuran, Andrea Scozzafava, Christoph A. Sotriffer, Gerhard Klebe
2006	J	`jnl`	AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB. Nucleic Acids Res. Peter Block, Christoph A. Sotriffer, Ingo Dramburg, Gerhard Klebe
2005	—	`ch.`	An Algorithm for Finding Similarities in protein Active sites. Advances in Bioinformatics and Its Applications Katrin Kupas, Alfred Ultsch, Gerhard Klebe
2004	J	`jnl`	Comparison of substructural epitopes in enzyme active sites using self-organizing maps. J. Comput. Aided Mol. Des. Katrin Kupas, Alfred Ultsch, Gerhard Klebe
2004	J	`jnl`	Efficient similarity search in protein structure databases by k-clique hashing. Bioinform. Nils Weskamp, Daniel Kuhn, Eyke Hüllermeier, Gerhard Klebe
2004	—	`conf`	Graph Alignments: A New Concept to Detect Conserved Regions in Protein Active Sites. German Conference on Bioinformatics Nils Weskamp, Eyke Hüllermeier, Daniel Kuhn, Gerhard Klebe
2003	J	`jnl`	A 3D QSAR Study on a Set of Dopamine D J. Chem. Inf. Comput. Sci. Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe
2003	—	`conf`	Efficient Similarity Search in Protein Structure Databases: Improving Cliqae-Detection through Clique Hashing. German Conference on Bioinformatics Nils Weskamp, Daniel Kuhn, Eyke Hüllermeier, Gerhard Klebe
2000	J	`jnl`	Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation. J. Comput. Aided Mol. Des. J. Willem M. Nissink, Marcel L. Verdonk, Gerhard Klebe
1999	J	`jnl`	Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries. J. Comput. Aided Mol. Des. Gerhard Klebe, Ute Abraham
1999	J	`jnl`	Methodological developments and strategies for a fast flexible superposition of drug-size molecules. J. Comput. Aided Mol. Des. Gerhard Klebe, Thomas Mietzner, Frank Weber
1997	J	`jnl`	Superposition of molecules: Electron density fitting by application of fourier transforms. J. Comput. Chem. J. Willem M. Nissink, Marcel L. Verdonk, Jan Kroon, Thomas Mietzner, Gerhard Klebe
1996	—	`conf`	A Systemsatic Approach to Finding New Lead Structures Having Biological Activity. German Conference on Bioinformatics - Selected Papers Christof H. Schwab, Sandra Handschuh, Andreas Teckentrup, Markus Wagener, Jens Sadowski, Johann Gasteiger, Paul Levi, T. Will, Andreas Zell, H. Siemens, Gerhard Klebe, Thomas Mietzner, Frank Weber, Gerhard Barnickel, Soheila Anzali, Michael Krug
1994	J	`jnl`	A fast and efficient method to generate biologically relevant conformations. J. Comput. Aided Mol. Des. Gerhard Klebe, Thomas Mietzner
1994	J	`jnl`	Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. Jens Sadowski, Johann Gasteiger, Gerhard Klebe
1994	J	`jnl`	Different approaches toward an automatic structural alignment of drug moleculars: Applications to sterol mimics, thrombin and thermolysin inhibitors. J. Comput. Aided Mol. Des. Gerhard Klebe, Thomas Mietzner, Frank Weber
1989	—	`conf`	Durch die Berechnung von Moleküleigenschaften zum gezielten Entwurf von neuen Wirkstoffen. Supercomputer Gerhard Klebe