default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDGerhard Klebe
Person information
- affiliation: University of Marburg, Germany
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2020
[j41]Tobias Hüfner-Wulsdorf
, Gerhard Klebe:
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. J. Chem. Inf. Model. 60(3): 1409-1423 (2020)- [j40]Tobias Hüfner-Wulsdorf, Gerhard Klebe:
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. 60(3): 1818-1832 (2020) - [j39]Tobias Hüfner-Wulsdorf, Gerhard Klebe:
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms. J. Chem. Inf. Model. 60(12): 6654-6665 (2020)
2010 – 2019
- 2016
- [j38]Michael Betz, Tobias Wulsdorf, Stefan G. Krimmer, Gerhard Klebe:
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. 56(1): 223-233 (2016) - [j37]Matthias Leinweber, Thomas Fober, Marc Strickert, Lars Baumgärtner, Gerhard Klebe, Bernd Freisleben, Eyke Hüllermeier:
CavSimBase: A Database for Large Scale Comparison of Protein Binding Sites. IEEE Trans. Knowl. Data Eng. 28(6): 1423-1434 (2016) - 2015
- [j36]Stefan G. Krimmer, Gerhard Klebe:
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. 29(9): 867-883 (2015) - [j35]Timo Krotzky, Christian Grunwald, Ute Egerland, Gerhard Klebe:
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real. J. Chem. Inf. Model. 55(1): 165-179 (2015) - 2014
- [j34]Timo Krotzky, Gerhard Klebe:
A new method for rapid comparison of protein binding pockets by capturing spatial distributions. J. Cheminformatics 6(S-1): 45 (2014) - [j33]Timo Krotzky, Thomas Rickmeyer, Thomas Fober, Gerhard Klebe:
Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity. J. Chem. Inf. Model. 54(11): 3229-3237 (2014) - [j32]Timo Krotzky, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe:
Extended Graph-Based Models for Enhanced Similarity Search in Cavbase. IEEE ACM Trans. Comput. Biol. Bioinform. 11(5): 878-890 (2014) - [j31]Michiel Stock, Thomas Fober, Eyke Hüllermeier, Serghei Glinca, Gerhard Klebe, Tapio Pahikkala, Antti Airola, Bernard De Baets, Willem Waegeman:
Identification of Functionally Related Enzymes by Learning-to-Rank Methods. IEEE ACM Trans. Comput. Biol. Bioinform. 11(6): 1157-1169 (2014) - [i1]Michiel Stock, Thomas Fober, Eyke Hüllermeier, Serghei Glinca, Gerhard Klebe, Tapio Pahikkala, Antti Airola, Bernard De Baets, Willem Waegeman:
Identification of functionally related enzymes by learning-to-rank methods. CoRR abs/1405.4394 (2014) - 2013
- [j30]Timo Krotzky, Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier:
Extended graph-based models for enhanced similarity retrieval in Cavbase. J. Cheminformatics 5(S-1): 29 (2013) - [j29]Serghei Glinca, Gerhard Klebe:
Cavities Tell More than Sequences: Exploring Functional Relationships of Proteases via Binding Pockets. J. Chem. Inf. Model. 53(8): 2082-2092 (2013) - [j28]Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier:
Graph-based methods for protein structure comparison. WIREs Data Mining Knowl. Discov. 3(5): 307-320 (2013) - [p2]Thomas Fober, Gerhard Klebe, Eyke Hüllermeier:
Local Clique Merging: An Extension of the Maximum Common Subgraph Measure with Applications in Structural Bioinformatics. Algorithms from and for Nature and Life 2013: 279-286 - 2012
- [c8]Matthias Leinweber, Lars Baumgärtner, Marco Mernberger, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe, Bernd Freisleben:
GPU-based Cloud computing for comparing the structure of protein binding sites. DEST 2012: 1-6 - 2011
- [j27]Gerd Neudert, Gerhard Klebe:
fconv: format conversion, manipulation and feature computation of molecular data. Bioinform. 27(7): 1021-1022 (2011) - [j26]Gerhard Klebe:
On the validity of popular assumptions in computational drug design. J. Cheminformatics 3(S-1): 18 (2011) - [j25]Paul Czodrowski, Chresten R. Søndergaard, Sebastian Dohm, Gerhard Klebe, Jens Erik Nielsen:
LigpKa - a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations. J. Cheminformatics 3(S-1): 21 (2011) - [j24]Andreas Spitzmüller, Hans F. G. Velec, Gerhard Klebe:
MiniMuDS: A New Optimizer using Knowledge-Based Potentials Improves Scoring of Docking Solutions. J. Chem. Inf. Model. 51(6): 1423-1430 (2011) - [j23]Gerd Neudert, Gerhard Klebe:
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein-Ligand Complexes. J. Chem. Inf. Model. 51(10): 2731-2745 (2011) - [j22]Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier:
SEGA: Semiglobal Graph Alignment for Structure-Based Protein Comparison. IEEE ACM Trans. Comput. Biol. Bioinform. 8(5): 1330-1343 (2011) - [j21]Thomas Fober, Serghei Glinca, Gerhard Klebe, Eyke Hüllermeier:
Superposition and Alignment of Labeled Point Clouds. IEEE ACM Trans. Comput. Biol. Bioinform. 8(6): 1653-1666 (2011) - 2010
- [j20]Patrick Pfeffer, Thomas Fober, Eyke Hüllermeier, Gerhard Klebe:
GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm. J. Chem. Inf. Model. 50(9): 1644-1659 (2010) - [c7]Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier:
Efficient Similarity Retrieval of Protein Binding Sites based on Histogram Comparison. GCB 2010: 51-59
2000 – 2009
- 2009
- [j19]Thomas Fober, Marco Mernberger, Gerhard Klebe, Eyke Hüllermeier:
Evolutionary construction of multiple graph alignments for the structural analysis of biomolecules. Bioinform. 25(16): 2110-2117 (2009) - [j18]Oliver Koch, Jason C. Cole, Peter Block, Gerhard Klebe:
Secbase: Database Module To Retrieve Secondary Structure Elements with Ligand Binding Motifs. J. Chem. Inf. Model. 49(10): 2388-2402 (2009) - [j17]Hao Fan, John J. Irwin, Benjamin M. Webb, Gerhard Klebe, Brian K. Shoichet, Andrej Sali:
Molecular Docking Screens Using Comparative Models of Proteins. J. Chem. Inf. Model. 49(11): 2512-2527 (2009) - [c6]Thomas Fober, Gerhard Klebe, Eyke Hüllermeier:
Efficient Construction of Multiple Geometrical Alignments for the Comparison of Protein Binding Sites. ISDA 2009: 1251-1256 - 2008
- [j16]Alexander Hillebrecht, Gerhard Klebe:
Use of 3D QSAR Models for Database Screening: A Feasibility Study. J. Chem. Inf. Model. 48(2): 384-396 (2008) - 2007
- [j15]Paul Czodrowski, Christoph A. Sotriffer, Gerhard Klebe:
Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study. J. Chem. Inf. Model. 47(4): 1590-1598 (2007) - [j14]Todd J. Dolinsky, Paul Czodrowski, Hui Li, Jens Erik Nielsen, Jan H. Jensen, Gerhard Klebe, Nathan A. Baker:
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res. 35(Web-Server-Issue): 522-525 (2007) - [j13]Nils Weskamp, Eyke Hüllermeier, Daniel Kuhn, Gerhard Klebe:
Multiple Graph Alignment for the Structural Analysis of Protein Active Sites. IEEE ACM Trans. Comput. Biol. Bioinform. 4(2): 310-320 (2007) - [c5]Eyke Hüllermeier, Nils Weskamp, Gerhard Klebe, Daniel Kuhn:
Graph Alignment: Fuzzy Pattern Mining for the Structural Analysis of Protein Active Sites. FUZZ-IEEE 2007: 1-6 - 2006
- [j12]Alexander Weber, Markus Böhm, Claudiu T. Supuran, Andrea Scozzafava, Christoph A. Sotriffer, Gerhard Klebe:
3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors. J. Chem. Inf. Model. 46(6): 2737-2760 (2006) - [j11]Peter Block, Christoph A. Sotriffer, Ingo Dramburg, Gerhard Klebe:
AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB. Nucleic Acids Res. 34(Database-Issue): 522-526 (2006) - 2005
- [p1]Katrin Kupas, Alfred Ultsch, Gerhard Klebe:
An Algorithm for Finding Similarities in protein Active sites. Advances in Bioinformatics and Its Applications 2005 - 2004
- [j10]Nils Weskamp, Daniel Kuhn, Eyke Hüllermeier, Gerhard Klebe:
Efficient similarity search in protein structure databases by k-clique hashing. Bioinform. 20(10): 1522-1526 (2004) - [j9]Katrin Kupas, Alfred Ultsch, Gerhard Klebe:
Comparison of substructural epitopes in enzyme active sites using self-organizing maps. J. Comput. Aided Mol. Des. 18(11): 697-708 (2004) - [c4]Nils Weskamp, Eyke Hüllermeier, Daniel Kuhn, Gerhard Klebe:
Graph Alignments: A New Concept to Detect Conserved Regions in Protein Active Sites. German Conference on Bioinformatics 2004: 131-140 - 2003
- [j8]Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe:
A 3D QSAR Study on a Set of Dopamine D4 Receptor Antagonists. J. Chem. Inf. Comput. Sci. 43(3): 1020-1027 (2003) - [c3]Nils Weskamp, Daniel Kuhn, Eyke Hüllermeier, Gerhard Klebe:
Efficient Similarity Search in Protein Structure Databases: Improving Cliqae-Detection through Clique Hashing. German Conference on Bioinformatics 2003: 179-184 - 2000
- [j7]J. Willem M. Nissink, Marcel L. Verdonk, Gerhard Klebe:
Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation. J. Comput. Aided Mol. Des. 14(8): 787-803 (2000)
1990 – 1999
- 1999
- [j6]Gerhard Klebe, Ute Abraham:
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries. J. Comput. Aided Mol. Des. 13(1): 1-10 (1999) - [j5]Gerhard Klebe, Thomas Mietzner, Frank Weber:
Methodological developments and strategies for a fast flexible superposition of drug-size molecules. J. Comput. Aided Mol. Des. 13(1): 35-49 (1999) - 1997
- [j4]J. Willem M. Nissink, Marcel L. Verdonk, Jan Kroon, Thomas Mietzner, Gerhard Klebe:
Superposition of molecules: Electron density fitting by application of fourier transforms. J. Comput. Chem. 18(5): 638-645 (1997) - 1996
- [c2]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:
A Systemsatic Approach to Finding New Lead Structures Having Biological Activity. German Conference on Bioinformatics - Selected Papers 1996: 166-177 - 1994
- [j3]Gerhard Klebe, Thomas Mietzner:
A fast and efficient method to generate biologically relevant conformations. J. Comput. Aided Mol. Des. 8(5): 583-606 (1994) - [j2]Gerhard Klebe, Thomas Mietzner, Frank Weber:
Different approaches toward an automatic structural alignment of drug moleculars: Applications to sterol mimics, thrombin and thermolysin inhibitors. J. Comput. Aided Mol. Des. 8(6): 751-778 (1994) - [j1]Jens Sadowski, Johann Gasteiger, Gerhard Klebe:
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. 34(4): 1000-1008 (1994)
1980 – 1989
- 1989
- [c1]Gerhard Klebe:
Durch die Berechnung von Moleküleigenschaften zum gezielten Entwurf von neuen Wirkstoffen. Supercomputer 1989: 147-160
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-04-24 22:57 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
