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Author Details

Gerhard Klebe
Institut fur Pharmazeutische Chemie, Philipps-Universitat Marburg
1988
297
59
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
36410167Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.Eur J Med Chem2023
37561404LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments.Acta Crystallogr D Struct Biol2023
38075755Crystallographic Fragment Screening on the <i>Shigella</i> Type III Secretion System Chaperone IpgC.ACS Omega2023
37392738The C-terminus of Sudan ebolavirus VP40 contains a functionally important CX<sub>n</sub>C motif, a target for redox modifications.Structure2023
37278327Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs.ChemMedChem2023
36869774Phospholamban pentamerization increases sensitivity and dynamic range of cardiac relaxation.Cardiovasc Res2023
36040268Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data.Protein Sci2022
35763700<sup>19</sup>F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA-Guanine Transglycosylase.ACS Chem Biol2022
35815944Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.ACS Chem Biol2022
36069712Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.J Med Chem2022
33021032Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK<sub>a</sub> Shifts Mislead Popular Bioisosterism Concepts.Angew Chem Int Ed Engl2021
33732412The Basicity Makes the Difference: Improved Canavanine-Derived Inhibitors of the Proprotein Convertase Furin.ACS Med Chem Lett2021
33749678Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin.J Vis Exp2021
33833659Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates.J Appl Crystallogr2021
33797902Mapping Water Thermodynamics on Drug Candidates <i>via</i> Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR.J Med Chem2021
34944481Which Properties Allow Ligands to Open and Bind to the Transient Binding Pocket of Human Aldose Reductase?Biomolecules2021
34473087Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.Acta Crystallogr D Struct Biol2021
34415722OFF-State-Specific Inhibition of the Proprotein Convertase Furin.ACS Chem Biol2021
34387025Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.Angew Chem Int Ed Engl2021
34081441Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.ACS Chem Biol2021
33029876Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.ChemMedChem2021
33191201Simultaneous determination of thermodynamic and kinetic data by isothermal titration calorimetry.Biochim Biophys Acta Gen Subj2021
33471524How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin.J Med Chem2021
32537808Fragment-Based Discovery of Non-bisphosphonate Binders of Trypanosoma brucei Farnesyl Pyrophosphate Synthase.Chembiochem2020
32027480Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.ACS Chem Biol2020
31994261Establishing Trypanosoma cruzi farnesyl pyrophosphate synthase as a viable target for biosensor driven fragment-based lead discovery.Protein Sci2020
31808981Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.ChemMedChem2020
32078307Role 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 Model2020
31922753Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals.J Chem Inf Model2020
32011145Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?J Med Chem2020
33166460The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein-Protein Interface of Homodimeric tRNA-Guanine Transglycosylase.ACS Chem Biol2020
33264016Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms.J Chem Inf Model2020
32187447Rapid Discovery of Aspartyl Protease Inhibitors Using an Anchoring Approach.ChemMedChem2020
32181986Structure-Based Design of FXIIIa-Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa.ChemMedChem2020
32413289F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.Structure2020
32235320A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.Biomolecules2020
32515955Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.J Med Chem2020
32230853The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.Biomolecules2020
30677243Diamondoid Amino Acid-Based Peptide Kinaseâ¿¿A Inhibitor Analogues.ChemMedChem2019
31638770Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction.ACS Chem Biol2019
31633354Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.J Med Chem2019
30836176Mutational and structural studies uncover crucial amino acids determining activity and stability of 17β-HSD14.J Steroid Biochem Mol Biol2019
30708050Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better development option?Drug Discov Today2019
30058283On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics.ChemMedChem2018
29862811Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase.Biochemistry2018
29939431Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.Chemistry2018
29859505Structure-based design and profiling of novel 17β-HSD14 inhibitors.Eur J Med Chem2018
29909615Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding.J Med Chem2018
30178575Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.ChemMedChem2018
30177695Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.Nat Commun2018
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Collaborators

Peter Kolb
Institut fur Pharmazeutische Chemie, Philipps-Universitat Marburg
Co-authored papers 3
Alice Dawson
University of Dundee
Co-authored papers 1
Charles L Brooks
University of Michigan ann arbor
Co-authored papers 1
Andrej Sali (CM4AI)
University of California San Francisco
Co-authored papers 1
Rob Hooft van Huijsduijnen
Vrije Universiteit Amsterdam (VU)
Co-authored papers 1
Galen J Correy
University of California san francisco
Co-authored papers 1
Rebecca C Wade
Center for Molecular Biology (ZMBH), Heidelberg University
Co-authored papers 1
Hao Fan
College of Biotechnology and Bioengineering, Zhejiang University of Technology
Co-authored papers 1
John E Ladbury
University of Leeds
Co-authored papers 1
Carlos J Camacho
University of Pittsburgh
Co-authored papers 1
Dino Moras
Laboratory IGBMC (Institute of Genetics and of Molecular and Cellular Biology)
Co-authored papers 1
Tapio Pahikkala
University of Turku
Co-authored papers 1
Stephan Becker
Institute of Virology, Philipps University Marburg
Co-authored papers 1
Julius O Nyalwidhe
Eastern Virginia Medical School
Co-authored papers 1
Andrzej Joachimiak
Center for Structural Biology of Infectious Diseases, University of Chicago
Co-authored papers 1
John J Irwin
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 1
Barry Honig
Columbia University Irving Medical Center
Co-authored papers 1
Benjamin Webb
University of California san francisco
Co-authored papers 1
Brian K Shoichet
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 1
James S Fraser
University of California san francisco
Co-authored papers 1
Michael Sattler
Technical University of Munich, Institute of Structural Biology
Co-authored papers 1
Antti Airola
University of Turku
Co-authored papers 1
Release 1.2