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Molecular Informatics|August 5, 2016
Acceleration of Binding Site Comparisons by Graph PartitioningTimo Krotzky, Gerhard KlebeFarmaco (Societa Chimica Italiana : 1989)|May 7, 2002
Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug designChristoph Sotriffer, Gerhard KlebeJournal of Medicinal Chemistry|April 2, 2021
Mapping Water Thermodynamics on Drug Candidates <i>via</i> Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SARTobias Hüfner-Wulsdorf, Gerhard KlebeJournal of Chemical Information and Modeling|February 21, 2020
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular DynamicsTobias Hüfner-Wulsdorf, Gerhard KlebeJournal of Chemical Information and Modeling|January 11, 2020
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent FunctionalsTobias Hüfner-Wulsdorf, Gerhard KlebeJournal of Computer-Aided Molecular Design|September 18, 2015
Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental dataStefan G Krimmer, Gerhard KlebeJournal of Chemical Information and Modeling|December 2, 2020
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring TermsTobias Hüfner-Wulsdorf, Gerhard KlebeOrganic & Biomolecular Chemistry|October 4, 2012
Concise and efficient syntheses of preQ1 base, Q base, and (ent)-Q baseHans-Dieter Gerber, Gerhard KlebeProteins|January 29, 2009
Merging chemical and biological space: Structural mapping of enzyme binding pocket spaceNils Weskamp, Eyke Hüllermeier, Gerhard KlebeBiomolecules|April 3, 2020
A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase IISteffen Glöckner, Andreas Heine, Gerhard KlebePageof 25