Structure-based search for new inhibitors of cholinesterases von Bajda, Marek, Więckowska, Anna, Hebda, Michalina, Guzior, Natalia, Sotriffer, Christoph A, Malawska, Barbara

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Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations von Merget, Benjamin, Sotriffer, Christoph A

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SFCscore(RF): a random forest-based scoring function for improved affinity prediction of protein-ligand complexes von Zilian, David, Sotriffer, Christoph A

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Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase von Koch, Oliver, Cappel, Daniel, Nocker, Monika, Jäger, Timo, Flohé, Leopold, Sotriffer, Christoph A, Selzer, Paul M

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Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode von Sawatzky, Edgar, Wehle, Sarah, Kling, Beata, Wendrich, Jan, Bringmann, Gerhard, Sotriffer, Christoph A, Heilmann, Jörg, Decker, Michael

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Pipecolic Acid Derivatives As Small-Molecule Inhibitors of the Legionella MIP Protein von Juli, Christina, Sippel, Martin, Jäger, Jens, Thiele, Alexandra, Weiwad, Matthias, Schweimer, Kristian, Rösch, Paul, Steinert, Michael, Sotriffer, Christoph A, Holzgrabe, Ulrike

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How Reliable Are Current Docking Approaches for Structure-Based Drug Design? Lessons from Aldose Reductase von Zentgraf, Matthias, Steuber, Holger, Koch, Cornelia, La Motta, Concettina, Sartini, Stefania, Sotriffer, Christoph A., Klebe, Gerhard

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Structure of the Yersinia pestis FabV Enoyl-ACP Reductase and Its Interaction with Two 2-Pyridone Inhibitors von Hirschbeck, Maria W., Kuper, Jochen, Lu, Hao, Liu, Nina, Neckles, Carla, Shah, Sonam, Wagner, Steffen, Sotriffer, Christoph A., Tonge, Peter J., Kisker, Caroline

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Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations von Sotriffer, Christoph A., Krämer, Oliver, Klebe, Gerhard

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Amine substitution of quinazolinones leads to selective nanomolar AChE inhibitors with ‘inverted’ binding mode von Darras, Fouad H., Wehle, Sarah, Huang, Guozheng, Sotriffer, Christoph A., Decker, Michael

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Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study von Czodrowski, Paul, Sotriffer, Christoph A, Klebe, Gerhard

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Target Flexibility: An Emerging Consideration in Drug Discovery and Design von Cozzini, Pietro, Kellogg, Glen E, Spyrakis, Francesca, Abraham, Donald J, Costantino, Gabriele, Emerson, Andrew, Fanelli, Francesca, Gohlke, Holger, Kuhn, Leslie A, Morris, Garrett M, Orozco, Modesto, Pertinhez, Thelma A, Rizzi, Menico, Sotriffer, Christoph A

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SFCscore: Scoring functions for affinity prediction of protein-ligand complexes von Sotriffer, Christoph A., Sanschagrin, Paul, Matter, Hans, Klebe, Gerhard

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Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons von Gerlach, Christof, Smolinski, Michael, Steuber, Holger, Sotriffer, Christoph A, Heine, Andreas, Hangauer, David G, Klebe, Gerhard

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Acetylcholinesterase Inhibitors with Photoswitchable Inhibition of β‑Amyloid Aggregation von Chen, Xinyu, Wehle, Sarah, Kuzmanovic, Natascha, Merget, Benjamin, Holzgrabe, Ulrike, König, Burkhard, Sotriffer, Christoph A, Decker, Michael

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MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules von Merget, Benjamin, Zilian, David, Müller, Tobias, Sotriffer, Christoph A

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Computer-Aided Design and Synthesis of Nonpeptidic Plasmepsin II and IV Inhibitors von Luksch, Torsten, Chan, Nan-Si, Brass, Sascha, Sotriffer, Christoph A., Klebe, Gerhard, Diederich, Wibke E.

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Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes von Pason, Lukas P., Sotriffer, Christoph A.

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Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the Staphylococcus aureus FabI Enzyme–Product Complex von Chang, Andrew, Schiebel, Johannes, Yu, Weixuan, Bommineni, Gopal R, Pan, Pan, Baxter, Michael V, Khanna, Avinash, Sotriffer, Christoph A, Kisker, Caroline, Tonge, Peter J

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Controlling Supramolecular Structures of Drugs by Light von Wiest, Johannes, Kehrein, Josef, Saedtler, Marco, Schilling, Klaus, Cataldi, Eleonora, Sotriffer, Christoph A, Holzgrabe, Ulrike, Rasmussen, Tim, Böttcher, Bettina, Cronin-Golomb, Mark, Lehmann, Matthias, Jung, Nathalie, Windbergs, Mike, Meinel, Lorenz

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