List of works - Gerhard Klebe

A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring

scientific article published on 18 January 2017

Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms

scientific article published on 02 December 2020

Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin

scientific article published on 28 March 2017

Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors

scientific article published on 19 February 2020

Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin

scientific article published on 09 October 2018

Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues

scientific article published on 19 February 2019

Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.

scientific article published on 13 December 2016

Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking

scientific article published on 23 August 2021

Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry

scientific article

Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies

scientific article published on 29 January 2020

Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase

scientific article published on 14 June 2018

How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.

scientific article published on 11 July 2017

On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics

scientific article published on 23 August 2018

Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding

scientific article published on 03 July 2018

Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.

scientific article published on 7 June 2017

Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.

scientific article published on 13 March 2017

Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?

scientific article published on 24 February 2020

Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals

scientific article published on 22 January 2020

Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics

scientific article published on 06 March 2020

Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding

scientific article published on 04 November 2019

Structure-Based Design of FXIIIa-Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa

scientific article published on 17 March 2020

Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction