G. Klebe

28.7k total citations · 7 hit papers
384 papers, 22.2k citations indexed

About

G. Klebe is a scholar working on Molecular Biology, Computational Theory and Mathematics and Materials Chemistry. According to data from OpenAlex, G. Klebe has authored 384 papers receiving a total of 22.2k indexed citations (citations by other indexed papers that have themselves been cited), including 277 papers in Molecular Biology, 112 papers in Computational Theory and Mathematics and 109 papers in Materials Chemistry. Recurrent topics in G. Klebe's work include Protein Structure and Dynamics (117 papers), Computational Drug Discovery Methods (112 papers) and Enzyme Structure and Function (91 papers). G. Klebe is often cited by papers focused on Protein Structure and Dynamics (117 papers), Computational Drug Discovery Methods (112 papers) and Enzyme Structure and Function (91 papers). G. Klebe collaborates with scholars based in Germany, United States and Switzerland. G. Klebe's co-authors include Holger Gohlke, Ute Abraham, Thomas Lengauer, Thomas Mietzner, A. Heine, Matthias Rarey, Bernd Krämer, Manfred Hendlich, Paul Czodrowski and Jens Erik Nielsen and has published in prestigious journals such as Journal of the American Chemical Society, Nucleic Acids Research and Journal of Biological Chemistry.

In The Last Decade

G. Klebe

381 papers receiving 21.5k citations

Hit Papers

A Fast Flexible Docking M... 1986 2026 1999 2012 1996 2007 1994 2000 2002 500 1000 1.5k 2.0k
What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

  1. A Fast Flexible Docking Method using an Incremental Construction Algorithm
    1996 2.2k citations G. Klebe et al. profile →
  2. PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
    2007 1.6k citations G. Klebe et al. profile →
  3. Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
    1994 1.5k citations G. Klebe et al. Journal of Medicinal Chemistry profile →
  4. Knowledge-based scoring function to predict protein-ligand interactions
    2000 848 citations Holger Gohlke, G. Klebe et al. profile →
  5. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
    2002 640 citations Holger Gohlke, G. Klebe profile →
  6. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
    1994 511 citations G. Klebe et al. profile →
  7. A Radical Anion Salt of 2,5‐Dimethyl‐N,N′‐dicyanoquinonediimine with Extremely High Electrical Conductivity
    1986 380 citations G. Klebe et al. profile →

Author Peers

Peers are selected by citation overlap in the author's most active subfields. citations · hero ref

Author Last Decade Papers Cites
G. Klebe 14.6k 8.8k 5.0k 3.8k 1.9k 384 22.2k
Robert B. Murphy 13.0k 0.9× 6.8k 0.8× 5.6k 1.1× 2.1k 0.6× 2.3k 1.2× 39 23.0k
Michael K. Gilson 15.2k 1.0× 6.6k 0.7× 3.3k 0.6× 4.7k 1.2× 1.1k 0.6× 222 21.9k
Hualiang Jiang 17.1k 1.2× 6.7k 0.8× 6.4k 1.3× 2.1k 0.6× 2.8k 1.4× 713 30.2k
Christopher I. Bayly 17.5k 1.2× 4.0k 0.5× 4.3k 0.9× 5.8k 1.5× 1.3k 0.7× 77 29.0k
Irwin D. Kuntz 15.5k 1.1× 7.3k 0.8× 3.3k 0.7× 4.1k 1.1× 1.1k 0.6× 224 22.6k
Holger Gohlke 16.4k 1.1× 4.9k 0.6× 2.5k 0.5× 3.4k 0.9× 1.2k 0.6× 283 23.1k
Geoffrey Hutchison 6.9k 0.5× 4.7k 0.5× 4.2k 0.8× 4.3k 1.1× 1.4k 0.7× 75 20.4k
Thomas A. Halgren 17.6k 1.2× 9.3k 1.1× 8.3k 1.6× 4.8k 1.3× 3.1k 1.6× 65 33.7k
Tingjun Hou 16.1k 1.1× 10.6k 1.2× 3.8k 0.8× 5.4k 1.4× 1.9k 1.0× 554 29.3k
Thomas E. Cheatham 29.0k 2.0× 4.0k 0.5× 3.3k 0.6× 4.9k 1.3× 1.1k 0.6× 185 39.1k

Countries citing papers authored by G. Klebe

Since Specialization
Citations

This map shows the geographic impact of G. Klebe's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by G. Klebe with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites G. Klebe more than expected).

Fields of papers citing papers by G. Klebe

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by G. Klebe. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by G. Klebe. The network helps show where G. Klebe may publish in the future.

Co-authorship network of co-authors of G. Klebe

This figure shows the co-authorship network connecting the top 25 collaborators of G. Klebe. A scholar is included among the top collaborators of G. Klebe based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with G. Klebe. G. Klebe is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

20 of 20 papers shown
1.
Klebe, G., et al.. (2023). Phospholamban pentamerization increases sensitivity and dynamic range of cardiac relaxation. Cardiovascular Research. 119(7). 1568–1582. 13 indexed citations
2.
Hüfner, T., et al.. (2023). Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs. ChemMedChem. 18(15). e202300222–e202300222.
3.
Wollenhaupt, J., et al.. (2023). Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC. ACS Omega. 8(48). 46051–46065. 1 indexed citations
4.
Gemmecker, Gerd, Levon D. Movsisyan, Toni Pfaffeneder, et al.. (2022). 19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase. ACS Chemical Biology. 17(7). 1745–1755. 1 indexed citations
5.
Borysko, Petro, et al.. (2022). Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. Journal of Medicinal Chemistry. 65(23). 15663–15678. 26 indexed citations
6.
Wagner, Björn, et al.. (2020). Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?. Journal of Medicinal Chemistry. 63(6). 3274–3289. 8 indexed citations
7.
Hüfner, T. & G. Klebe. (2020). Protein–Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. Journal of Chemical Information and Modeling. 60(3). 1409–1423. 19 indexed citations
8.
Hernandez‐Alba, Oscar, François Debaene, Sarah Cianférani, et al.. (2020). The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein–Protein Interface of Homodimeric tRNA-Guanine Transglycosylase. ACS Chemical Biology. 15(11). 3021–3029. 3 indexed citations
9.
Heine, A., et al.. (2020). Structure‐Based Design of FXIIIa‐Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa. ChemMedChem. 15(10). 900–905. 4 indexed citations
10.
Hüfner, T. & G. Klebe. (2020). Role of Water Molecules in Protein–Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. Journal of Chemical Information and Modeling. 60(3). 1818–1832. 13 indexed citations
11.
Hüfner, T., et al.. (2019). Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. Journal of Medicinal Chemistry. 62(21). 9753–9771. 16 indexed citations
12.
Wulsdorf, Tobias, A. Metz, Radim Hrdina, et al.. (2019). Diamondoid Amino Acid‐Based Peptide Kinase A Inhibitor Analogues. ChemMedChem. 14(6). 663–672. 6 indexed citations
13.
Jonker, Hendrik R. A., Tobias Wulsdorf, Hans‐Dieter Gerber, et al.. (2018). Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug–Kinase Binding. Journal of Medicinal Chemistry. 61(14). 5922–5933. 38 indexed citations
14.
Botzanowski, Thomas, Sarah Cianférani, Christoph P. Sager, et al.. (2018). Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase. Biochemistry. 57(26). 3953–3965. 10 indexed citations
15.
Möller, Gabriele, Jerzy Adamski, Martin Frotscher, et al.. (2018). Structure-based design and profiling of novel 17β-HSD14 inhibitors. European Journal of Medicinal Chemistry. 155. 61–76. 10 indexed citations
16.
Schiebel, J., Roberto Gaspari, Hans‐Dieter Gerber, et al.. (2017). Ladungen verschieben Protonierungen: Neutronenbeugung zeigt, dass Anilin und 2‐Aminopyridin protoniert an Trypsin binden. Angewandte Chemie. 129(17). 4965–4969. 3 indexed citations
17.
18.
Cousido-Siah, A., Francesc X. Ruiz, A. Mitschler, et al.. (2014). Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallographica Section D Biological Crystallography. 70(3). 889–903. 30 indexed citations
19.
20.
Weskamp, Nils, Eyke Hüllermeier, Daniel Kühn, & G. Klebe. (2004). Graph alignments: A new concept to detect conserved regions in protein active sites. 140(3). 131–140. 4 indexed citations

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

Explore authors with similar magnitude of impact

Breakdown of academic impact, for papers by Robert B. Murphy Breakdown of academic impact, for papers by Michael K. Gilson Breakdown of academic impact, for papers by Hualiang Jiang Breakdown of academic impact, for papers by Christopher I. Bayly Breakdown of academic impact, for papers by Irwin D. Kuntz Breakdown of academic impact, for papers by Holger Gohlke Breakdown of academic impact, for papers by Geoffrey Hutchison Breakdown of academic impact, for papers by Thomas A. Halgren Breakdown of academic impact, for papers by Tingjun Hou Breakdown of academic impact, for papers by Thomas E. Cheatham
Rankless by CCL
2026