Applying thermodynamic profiling in lead finding and optimization von Klebe, Gerhard

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Virtual ligand screening: strategies, perspectives and limitations von Klebe, Gerhard

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Adding calorimetric data to decision making in lead discovery: a hot tip von Ladbury, John E, Klebe, Gerhard, Freire, Ernesto

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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors von Gohlke, Holger, Klebe, Gerhard

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fconv: format conversion, manipulation and feature computation of molecular data von NEUDERT, Gerd, KLEBE, Gerhard

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Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin von Biela, Adam, Nasief, Nader N., Betz, Michael, Heine, Andreas, Hangauer, David, Klebe, Gerhard

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Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect von Biela, Adam, Sielaff, Frank, Terwesten, Felix, Heine, Andreas, Steinmetzer, Torsten, Klebe, Gerhard

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A New Method to Detect Related Function Among Proteins Independent of Sequence and Fold Homology von Schmitt, Stefan, Kuhn, Daniel, Klebe, Gerhard

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Successful Virtual Screening for a Submicromolar Antagonist of the Neurokinin-1 Receptor Based on a Ligand-Supported Homology Model von Evers, Andreas, Klebe, Gerhard

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Assessing Scoring Functions for Protein−Ligand Interactions von Ferrara, Philippe, Gohlke, Holger, Price, Daniel J, Klebe, Gerhard, Brooks, Charles L

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More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin von Baum, Bernhard, Mohamed, Menshawy, Zayed, Mohamed, Gerlach, Christof, Heine, Andreas, Hangauer, David, Klebe, Gerhard

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Molecular Docking Screens Using Comparative Models of Proteins von Fan, Hao, Irwin, John J, Webb, Benjamin M, Klebe, Gerhard, Shoichet, Brian K, Sali, Andrej

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Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery von Zheng, Mengyao, Pavan, Giovanni M, Neeb, Manuel, Schaper, Andreas K, Danani, Andrea, Klebe, Gerhard, Merkel, Olivia M, Kissel, Thomas

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Screening, Growing, and Validation by Catalog: Using Synthetic Intermediates from Natural Product Libraries to Discover Fragments for an Aspartic Protease Through Crystallography von Huschmann, Franziska U, Mueller, Janis, Metz, Alexander, Ruf, Moritz, Senst, Johanna, Glinca, Serghei, Schiebel, Johannes, Heine, Andreas, Klebe, Gerhard

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Protoplast Swelling and Hypocotyl Growth Depend on Different Auxin Signaling Pathways von Dahlke, Renate I., Fraas, Simon, Ullrich, Kristian K., Heinemann, Kirka, Romeiks, Maren, Rickmeyer, Thomas, Klebe, Gerhard, Palme, Klaus, Lüthen, Hartwig, Steffens, Bianka

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On the validity of popular assumptions in computational drug design von Klebe, Gerhard

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Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands von Werner, Anke-Dorothee, Krapoth, Nils, Norris, Michael J., Heine, Andreas, Klebe, Gerhard, Saphire, Erica Ollmann, Becker, Stephan

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The Mechanism of Caseinolytic Protease (ClpP) Inhibition von Gersch, Malte, Gut, Felix, Korotkov, Vadim S., Lehmann, Johannes, Böttcher, Thomas, Rusch, Marion, Hedberg, Christian, Waldmann, Herbert, Klebe, Gerhard, Sieber, Stephan A.

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The Use of Thermodynamic and Kinetic Data in Drug Discovery: Decisive Insight or Increasing the Puzzlement? von Klebe, Gerhard

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Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors von Kuhnert, Maren, Köster, Helene, Bartholomäus, Ruben, Park, Ah Young, Shahim, Amir, Heine, Andreas, Steuber, Holger, Klebe, Gerhard, Diederich, Wibke E.

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