Challenges in the Discovery of Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors von Röhrig, Ute F, Majjigapu, Somi Reddy, Vogel, Pierre, Zoete, Vincent, Michielin, Olivier

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Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1) von Röhrig, Ute F, Reynaud, Aline, Majjigapu, Somi Reddy, Vogel, Pierre, Pojer, Florence, Zoete, Vincent

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Structure and Plasticity of Indoleamine 2,3-Dioxygenase 1 (IDO1) von Röhrig, Ute F., Michielin, Olivier, Zoete, Vincent

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On-the-Fly QM/MM Docking with Attracting Cavities von Chaskar, Prasad, Zoete, Vincent, Röhrig, Ute F

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Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function von Chaskar, Prasad, Zoete, Vincent, Röhrig, Ute F

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Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition von Röhrig, Ute F, Majjigapu, Somi Reddy, Grosdidier, Aurélien, Bron, Sylvian, Stroobant, Vincent, Pilotte, Luc, Colau, Didier, Vogel, Pierre, Van den Eynde, Benoît J, Zoete, Vincent, Michielin, Olivier

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Single amino acid charge switch defines clinically distinct proline-serine-threonine phosphatase-interacting protein 1 (PSTPIP1)–associated inflammatory diseases von Holzinger, Dirk, MD, Fassl, Selina Kathleen, MSc, de Jager, Wilco, PhD, Lohse, Peter, MD, Röhrig, Ute F., PhD, Gattorno, Marco, MD, Omenetti, Alessia, MD, Chiesa, Sabrina, MD, Schena, Francesca, PhD, Austermann, Judith, PhD, Vogl, Thomas, PhD, Kuhns, Douglas B., PhD, Holland, Steven M., MD, Rodríguez-Gallego, Carlos, PhD, López-Almaraz, Ricardo, MD, Arostegui, Juan I., MD, PhD, Colino, Elena, MD, Roldan, Rosa, MD, PhD, Fessatou, Smaragdi, MD, Isidor, Bertrand, MD, Poignant, Sylvaine, MD, Ito, Koichi, MD, Epple, Hans-Joerg, MD, Bernstein, Jonathan A., MD, PhD, Jeng, Michael, MD, Frankovich, Jennifer, MD, Lionetti, Geraldina, MD, Church, Joseph A., MD, Ong, Peck Y., MD, PhD, LaPlant, Mona, MD, Abinun, Mario, MD, Skinner, Rod, MD, Bigley, Venetia, MD, Sachs, Ulrich J., MD, PhD, Hinze, Claas, MD, Hoppenreijs, Esther, MD, Ehrchen, Jan, MD, PhD, Foell, Dirk, MD, Chae, Jae Jin, PhD, Ombrello, Amanda, MD, Aksentijevich, Ivona, MD, PhD, Sunderkoetter, Cord, MD, Roth, Johannes, MD

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The Binding Mode of N‑Hydroxyamidines to Indoleamine 2,3-Dioxygenase 1 (IDO1) von Röhrig, Ute F, Zoete, Vincent, Michielin, Olivier

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Rational Design of Indoleamine 2,3-Dioxygenase Inhibitors von Röhrig, Ute F, Awad, Loay, Grosdidier, Aurélien, Larrieu, Pierre, Stroobant, Vincent, Colau, Didier, Cerundolo, Vincenzo, Simpson, Andrew J. G, Vogel, Pierre, Van den Eynde, Benoît J, Zoete, Vincent, Michielin, Olivier

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Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle von Campomanes, Pablo, Neri, Marilisa, Horta, Bruno A. C, Röhrig, Ute F, Vanni, Stefano, Tavernelli, Ivano, Rothlisberger, Ursula

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Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond von Platten, Michael, Nollen, Ellen A. A., Röhrig, Ute F., Fallarino, Francesca, Opitz, Christiane A.

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Detailed analysis and follow-up studies of a high-throughput screening for indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors von Röhrig, Ute F., Majjigapu, Somi Reddy, Chambon, Marc, Bron, Sylvian, Pilotte, Luc, Colau, Didier, Van den Eynde, Benoît J., Turcatti, Gerardo, Vogel, Pierre, Zoete, Vincent, Michielin, Olivier

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Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors von Röhrig, Ute F., Majjigapu, Somi Reddy, Vogel, Pierre, Reynaud, Aline, Pojer, Florence, Dilek, Nahzli, Reichenbach, Patrick, Ascenção, Kelly, Irving, Melita, Coukos, George, Michielin, Olivier, Zoete, Vincent

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Structure-Function Analyses Point to a Polynucleotide-Accommodating Groove Essential for APOBEC3A Restriction Activities von Bulliard, Yannick, Narvaiza, Iñigo, Bertero, Alessandro, Peddi, Shyam, Röhrig, Ute F, Ortiz, Millán, Zoete, Vincent, Castro-Díaz, Nataly, Turelli, Priscilla, Telenti, Amalio, Michielin, Olivier, Weitzman, Matthew D, Trono, Didier

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Functional Analysis and Structural Modeling of Human APOBEC3G Reveal the Role of Evolutionarily Conserved Elements in the Inhibition of Human Immunodeficiency Virus Type 1 Infectio... von BULLIARD, Yannick, TURELLI, Priscilla, RÖHRIG, Ute F, ZOETE, Vincent, MANGEAT, Bastien, MICHIELIN, Olivier, TRONO, Didier

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SwissParam 2023: A Modern Web-Based Tool for Efficient Small Molecule Parametrization von Bugnon, Marine, Goullieux, Mathilde, Röhrig, Ute F., Perez, Marta A. S., Daina, Antoine, Michielin, Olivier, Zoete, Vincent

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Attracting Cavities 2.0: Improving the Flexibility and Robustness for Small-Molecule Docking von Röhrig, Ute F., Goullieux, Mathilde, Bugnon, Marine, Zoete, Vincent

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Two-Step Covalent Docking with Attracting Cavities von Goullieux, Mathilde, Zoete, Vincent, Röhrig, Ute F.

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SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina von Bugnon, Marine, Röhrig, Ute F, Goullieux, Mathilde, Perez, Marta A S, Daina, Antoine, Michielin, Olivier, Zoete, Vincent

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NMR Chemical Shifts of the Rhodopsin Chromophore in the Dark State and in Bathorhodopsin:  A Hybrid QM/MM Molecular Dynamics Study von Röhrig, Ute F., Sebastiani, Daniel

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