Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints von Edman, Karl, Hosseini, Ali, Bjursell, Magnus K., Aagaard, Anna, Wissler, Lisa, Gunnarsson, Anders, Kaminski, Tim, Köhler, Christian, Bäckström, Stefan, Jensen, Tina J., Cavallin, Anders, Karlsson, Ulla, Nilsson, Ewa, Lecina, Daniel, Takahashi, Ryoji, Grebner, Christoph, Geschwindner, Stefan, Lepistö, Matti, Hogner, Anders C., Guallar, Victor

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Virtual Screening in the Cloud: How Big Is Big Enough? von Grebner, Christoph, Malmerberg, Erik, Shewmaker, Andrew, Batista, Jose, Nicholls, Anthony, Sadowski, Jens

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Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence von Harren, Tobias, Matter, Hans, Hessler, Gerhard, Rarey, Matthias, Grebner, Christoph

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Application of Deep Neural Network Models in Drug Discovery Programs von Grebner, Christoph, Matter, Hans, Kofink, Daniel, Wenzel, Jan, Schmidt, Friedemann, Hessler, Gerhard

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Structural insight into allosteric modulation of protease-activated receptor 2 von Cheng, Robert K. Y., Fiez-Vandal, Cédric, Schlenker, Oliver, Edman, Karl, Aggeler, Birte, Brown, Dean G., Brown, Giles A., Cooke, Robert M., Dumelin, Christoph E., Doré, Andrew S., Geschwindner, Stefan, Grebner, Christoph, Hermansson, Nils-Olov, Jazayeri, Ali, Johansson, Patrik, Leong, Louis, Prihandoko, Rudi, Rappas, Mathieu, Soutter, Holly, Snijder, Arjan, Sundström, Linda, Tehan, Benjamin, Thornton, Peter, Troast, Dawn, Wiggin, Giselle, Zhukov, Andrei, Marshall, Fiona H., Dekker, Niek

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Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design von Grebner, Christoph, Iegre, Jessica, Ulander, Johan, Edman, Karl, Hogner, Anders, Tyrchan, Christian

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Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions von Grebner, Christoph, Lecina, Daniel, Gil, Victor, Ulander, Johan, Hansson, Pia, Dellsen, Anita, Tyrchan, Christian, Edman, Karl, Hogner, Anders, Guallar, Victor

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Efficiency of tabu-search-based conformational search algorithms von Grebner, Christoph, Becker, Johannes, Stepanenko, Svetlana, Engels, Bernd

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Impact of Applicability Domains to Generative Artificial Intelligence von Langevin, Maxime, Grebner, Christoph, Güssregen, Stefan, Sauer, Susanne, Li, Yi, Matter, Hans, Bianciotto, Marc

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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies von Gilabert, Joan F, Grebner, Christoph, Soler, Daniel, Lecina, Daniel, Municoy, Martí, Gracia Carmona, Oriol, Soliva, Robert, Packer, Martin J, Hughes, Samantha J, Tyrchan, Christian, Hogner, Anders, Guallar, Victor

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Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis von Gil, Victor A, Lecina, Daniel, Grebner, Christoph, Guallar, Victor

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CAST: A new program package for the accurate characterization of large and flexible molecular systems von Grebner, Christoph, Becker, Johannes, Weber, Daniel, Bellinger, Daniel, Tafipolski, Maxim, Brückner, Charlotte, Engels, Bernd

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A New Tabu-Search-Based Algorithm for Solvation of Proteins von Grebner, Christoph, Kästner, Johannes, Thiel, Walter, Engels, Bernd

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COMPOUNDS AND THEIR USE IN TREATING CANCER von STORER, Robert, PERRY, Matthew, MICHAELIDES, Iacovos, KETTLE, Jason, HAYHOW, Thomas, FALLAN, Charlene, GREBNER, Christoph, COLLIE, Gavin, BAGAL, Sharanjeet, BŐRJESSON, Ulf

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COMPOUNDS AND THEIR USE IN TREATING CANCER von STORER, Robert, PERRY, Matthew, MICHAELIDES, Iacovos, KETTLE, Jason, HAYHOW, Thomas, FALLAN, Charlene, GREBNER, Christoph, COLLIE, Gavin, BAGAL, Sharanjeet, BŐRJESSON, Ulf

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Computational Approaches for Target Inference

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Substituted Cyclohexanecarboxamides, Their Preparation and Their Therapeutic Application von Begis, Guillaume, Meyfroot, Stéphanie, Grebner, Christoph, Ruf, Sven, Auger, Florian, Hourcade, Stéphane, Mueller, Paul Justin, Wirth, Klaus, Foricher, Yann

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SUBSTITUTED CYCLOHEXANECARBOXAMIDES, THEIR PREPARATION AND THEIR THERAPEUTIC APPLICATION von AUGER, Florian, MUELLER, Paul, HOURCADE, Stephane, RUF, Sven, BEGIS, Guillaume, MEYFROOT, Stephanie, WIRTH, Klaus, GREBNER, Christoph, FORICHER, Yann

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COMPOUNDS AND THEIR USE IN TREATING CANCER von STORER, Robert, PERRY, Matthew, MICHAELIDES, Iacovos, KETTLE, Jason, HAYHOW, Thomas, FALLAN, Charlene, GREBNER, Christoph, COLLIE, Gavin, BAGAL, Sharanjeet, BŐRJESSON, Ulf

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Many-Shot In-Context Learning for Molecular Inverse Design von Moayedpour, Saeed, Corrochano-Navarro, Alejandro, Faryad Sahneh, Noroozizadeh, Shahriar, Koetter, Alexander, Vymetal, Jiri, Kogler-Anele, Lorenzo, Mas, Pablo, Jangjou, Yasser, Li, Sizhen, Bailey, Michael, Bianciotto, Marc, Matter, Hans, Grebner, Christoph, Hessler, Gerhard, Bar-Joseph, Ziv, Jager, Sven

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