PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations von Dolinsky, Todd J, Czodrowski, Paul, Li, Hui, Nielsen, Jens E, Jensen, Jan H, Klebe, Gerhard, Baker, Nathan A

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Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin von Biela, A., Khayat, M., Tan, H., Kong, J., Heine, A., Hangauer, D., Klebe, G.

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

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Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin von Englert, L., Biela, A., Zayed, M., Heine, A., Hangauer, D., Klebe, G.

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Statistical potentials and scoring functions applied to protein–ligand binding von Gohlke, Holger, Klebe, Gerhard

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Cooperative effects in hydrogen-bonding of protein secondary structure elements: A systematic analysis of crystal data using Secbase von Koch, O., Bocola, M., Klebe, G.

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Increased Serum IGF-I During Pregnancy Is Associated With Progression of Diabetic Retinopathy von LAUSZUS, Finn F, KLEBE, Joachim G, BEK, Toke, FLYVBJERG, Allan

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Recent developments in structure-based drug design von KLEBE, G

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Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations von Klebe, G, Krämer, O, Sotriffer, C

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DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction von Velec, Hans F G, Gohlke, Holger, 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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Knowledge-based scoring function to predict protein-ligand interactions von Gohlke, Holger, Hendlich, Manfred, 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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Relibase: Design and Development of a Database for Comprehensive Analysis of Protein–Ligand Interactions von Hendlich, Manfred, Bergner, Andreas, Günther, Judith, 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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Diabetic retinopathy in pregnancy during tight metabolic control von LAUSZUS, FINN, KLEBE, JOACHIM G., BEK, TOKE

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Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib:  New Pharmacological Opportunities Due to Related Binding Site Recognition von Weber, Alexander, Casini, Angela, Heine, Andreas, Kuhn, Daniel, Supuran, Claudiu T, Scozzafava, Andrea, Klebe, Gerhard

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Oxygen and Nitrogen in Competitive Situations: Which is the Hydrogen-Bond Acceptor? von Böhm, Hans-Joachim, Brode, Stefan, Hesse, Ute, Klebe, Gerhard

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Ambulatory blood pressure as predictor of preeclampsia in diabetic pregnancies with respect to urinary albumin excretion rate and glycemic regulation von Lauszus, Finn F., Rasmussen, Ole W., Lousen, Thea, Klebe, Thomas M., Klebe, Joachim G.

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Macrosomia Associated With Maternal Serum Insulin-Like Growth Factor-I and -II in Diabetic Pregnancy von LAUSZUS, FINN F., KLEBE, JOACHIM G., FLYVBJERG, ALLAN

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