Artificial Intelligence-Based Computational Screening and Functional Assays Identify Candidate Small Molecule Antagonists of PTPmu-Dependent Adhesion von Molyneaux, Kathleen, Laggner, Christian, Brady-Kalnay, Susann M

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Predicting new molecular targets for known drugs von Shoichet, Brian K, Roth, Bryan L, Keiser, Michael J, Setola, Vincent, Irwin, John J, Laggner, Christian, Abbas, Atheir I, Hufeisen, Sandra J, Jensen, Niels H, Kuijer, Michael B, Matos, Roberto C, Tran, Thuy B, Whaley, Ryan, Glennon, Richard A, Hert, Jérôme, Thomas, Kelan L. H, Edwards, Douglas D

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Rapid behavior-based identification of neuroactive small molecules in the zebrafish von Kokel, David, Peterson, Randall T, Bryan, Jennifer, Laggner, Christian, White, Rick, Cheung, Chung Yan J, Mateus, Rita, Healey, David, Kim, Sonia, Werdich, Andreas A, Haggarty, Stephen J, MacRae, Calum A, Shoichet, Brian

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Quantifying biogenic bias in screening libraries von Shoichet, Brian K, Hert, Jérôme, Irwin, John J, Laggner, Christian, Keiser, Michael J

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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst:  A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations von Kirchmair, Johannes, Wolber, Gerhard, Laggner, Christian, Langer, Thierry

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Synthesis and Biological Evaluation of the 1‑Arylpyrazole Class of σ1 Receptor Antagonists: Identification of 4‑{2-[5-Methyl-1-(naphthalen-2-yl)‑1H‑pyrazol-3-yloxy]ethyl}morpholine... von Díaz, José Luis, Cuberes, Rosa, Berrocal, Joana, Contijoch, Montserrat, Christmann, Ute, Fernández, Ariadna, Port, Adriana, Holenz, Jörg, Buschmann, Helmut, Laggner, Christian, Serafini, Maria Teresa, Burgueño, Javier, Zamanillo, Daniel, Merlos, Manuel, Vela, José Miguel, Almansa, Carmen

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Chemical informatics and target identification in a zebrafish phenotypic screen von Laggner, Christian, Kokel, David, Setola, Vincent, Tolia, Alexandra, Lin, Henry, Irwin, John J, Keiser, Michael J, Cheung, Chung Yan J, Minor, Daniel L, Roth, Bryan L, Peterson, Randall T, Shoichet, Brian K

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SPOP and OTUD7A Control EWS–FLI1 Protein Stability to Govern Ewing Sarcoma Growth von Su, Siyuan, Chen, Jianfeng, Jiang, Yao, Wang, Ying, Vital, Tamara, Zhang, Jiaming, Laggner, Christian, Nguyen, Kong T., Zhu, Zhichuan, Prevatte, Alex W., Barker, Natalie K., Herring, Laura E., Davis, Ian J., Liu, Pengda

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Parallel Screening:  A Novel Concept in Pharmacophore Modeling and Virtual Screening von Steindl, Theodora M, Schuster, Daniela, Laggner, Christian, Langer, Thierry

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Fast and Efficient in Silico 3D Screening:  Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches von Kirchmair, Johannes, Ristic, Stojanka, Eder, Kathrin, Markt, Patrick, Wolber, Gerhard, Laggner, Christian, Langer, Thierry

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Carbamoylation abrogates the antioxidant potential of hydrogen sulfide von Praschberger, Monika, Hermann, Marcela, Laggner, Christian, Jirovetz, Leopold, Exner, Markus, Kapiotis, Stylianos, Gmeiner, Bernhard M.K., Laggner, Hilde

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Pharmacophore modeling and parallel screening for PPAR ligands von Markt, Patrick, Schuster, Daniela, Kirchmair, Johannes, Laggner, Christian, Langer, Thierry

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Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives von Maccari, Rosanna, Ottanà, Rosaria, Ciurleo, Rosella, Rakowitz, Dietmar, Matuszczak, Barbara, Laggner, Christian, Langer, Thierry

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Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors von Schuster, Daniela, Laggner, Christian, Steindl, Theodora M, Palusczak, Anja, Hartmann, Rolf W, Langer, Thierry

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In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding von Lemieux, George A, Keiser, Michael J, Sassano, Maria F, Laggner, Christian, Mayer, Fahima, Bainton, Roland J, Werb, Zena, Roth, Bryan L, Shoichet, Brian K, Ashrafi, Kaveh

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Discovery of High-Affinity Ligands of σ1 Receptor, ERG2, and Emopamil Binding Protein by Pharmacophore Modeling and Virtual Screening von Laggner, Christian, Schieferer, Claudia, Fiechtner, Birgit, Poles, Gloria, Hoffmann, Rémy D, Glossmann, Hartmut, Langer, Thierry, Moebius, Fabian F

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Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening von Schlegel, Birgit, Laggner, Christian, Meier, Rene, Langer, Thierry, Schnell, David, Seifert, Roland, Stark, Holger, Höltje, Hans-Dieter, Sippl, Wolfgang

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Small molecule antagonists of PTPmu identified by artificial intelligence-based computational screening block glioma cell migration and growth von Molyneaux, Kathleen, Laggner, Christian, Vincent, Jason, Brady-Kalnay, Susann

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A novel binding pocket in the D2 domain of protein tyrosine phosphatase mu (PTPmu) guides AI screen to identify small molecules that modulate tumour cell adhesion, growth and migra... von Molyneaux, Kathleen, Laggner, Christian, Brady-Kalnay, Susann M

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Discovery of a Small Molecule with an Inhibitory Role for RAB11 von Lempicki, Camille, Milosavljevic, Julian, Laggner, Christian, Tealdi, Simone, Meyer, Charlotte, Walz, Gerd, Lang, Konrad, Campa, Carlo Cosimo, Hermle, Tobias

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