Search Results - "Smith, Shannon T."

Assessing multiple score functions in Rosetta for drug discovery by Smith, Shannon T, Meiler, Jens

“…Rosetta is a computational software suite containing algorithms for a wide variety of macromolecular structure prediction and design tasks including small…”
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PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking by Smith, Shannon T, Shub, Laura, Meiler, Jens

“…Water molecules at the protein-small molecule interface often form hydrogen bonds with both the small molecule ligand and the protein, affecting the structural…”
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Structural Comparative Modeling of Multi-Domain F508del CFTR by McDonald, Eli Fritz, Woods, Hope, Smith, Shannon T, Kim, Minsoo, Schoeder, Clara T, Plate, Lars, Meiler, Jens

“…Cystic fibrosis (CF) is a rare genetic disease caused by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR), an epithelial anion…”
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Pharmacological blockade of ASCT2-dependent glutamine transport leads to antitumor efficacy in preclinical models by Schulte, Michael L, Fu, Allie, Zhao, Ping, Li, Jun, Geng, Ling, Smith, Shannon T, Kondo, Jumpei, Coffey, Robert J, Johnson, Marc O, Rathmell, Jeffrey C, Sharick, Joe T, Skala, Melissa C, Smith, Jarrod A, Berlin, Jordan, Washington, M Kay, Nickels, Michael L, Manning, H Charles

“…A small molecule selectively targeting the cell-surface glutamine transporter ASCT2 disrupts glutamine signaling and metabolism. This compound displays low…”
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Rosetta’s Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery by Okwei, Elleansar, Smith, Shannon T., Bender, Brian J., Allison, Brittany, Ganguly, Soumya, Geanes, Alexander, Zhang, Xuan, Ledwitch, Kaitlyn, Meiler, Jens

“…Fragment-based drug discovery begins with the identification of small molecules with a molecular weight of usually less than 250 Da which weakly bind to the…”
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Intentional Inattention: Detecting Feigned Attention-Deficit/Hyperactivity Disorder on the Personality Assessment Inventory by Smith, Shannon T., Cox, Jennifer, Mowle, Elyse N., Edens, John F.

“…Given the increasing number of college students seeking Attention-Deficit/Hyperactivity Disorder (ADHD) diagnoses as well as the potential secondary gains…”
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Modeling Immunity with Rosetta: Methods for Antibody and Antigen Design by Schoeder, Clara T, Schmitz, Samuel, Adolf-Bryfogle, Jared, Sevy, Alexander M, Finn, Jessica A, Sauer, Marion F, Bozhanova, Nina G, Mueller, Benjamin K, Sangha, Amandeep K, Bonet, Jaume, Sheehan, Jonathan H, Kuenze, Georg, Marlow, Brennica, Smith, Shannon T, Woods, Hope, Bender, Brian J, Martina, Cristina E, del Alamo, Diego, Kodali, Pranav, Gulsevin, Alican, Schief, William R, Correia, Bruno E, Crowe, James E, Meiler, Jens, Moretti, Rocco

“…Structure-based antibody and antigen design has advanced greatly in recent years, due not only to the increasing availability of experimentally determined…”
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Groebke Blackburn Bienaymé-mediated multi-component synthesis of selective HDAC6 inhibitors with anti-inflammatory properties by Kraft, Fabian B., Enns, Jana, Honin, Irina, Engelhardt, Jonas, Schöler, Andrea, Smith, Shannon T., Meiler, Jens, Schäker-Hübner, Linda, Weindl, Günther, Hansen, Finn K.

“…[Display omitted] •Novel HDACi were synthesized using a one-pot multi-component protocol as key step.•Compounds 8k and 8m were identified as highly selective…”
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Discovery and Optimization of a Novel Series of Competitive and Central Nervous System-Penetrant Protease-Activated Receptor 4 (PAR4) Inhibitors by Bertron, Jeanette L, Duvernay, Matthew T, Mitchell, Sidnee G, Smith, Shannon T, Maeng, Jae G, Blobaum, Anna L, Davis, Dexter C, Meiler, Jens, Hamm, Heidi E, Lindsley, Craig W

“…The detailed pharmacology and therapeutic potential of the central PAR4 receptors are poorly understood due to a lack of potent, selective, and brain-penetrant…”
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Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening by Smith, Shannon T., Cassada, Jackson B., Von Bredow, Lukas, Erreger, Kevin, Webb, Emma M., Trombley, Trevor A., Kalbfleisch, Jacob J., Bender, Brian J., Zagol-Ikapitte, Irene, Kramlinger, Valerie M., Bouchard, Jacob L., Mitchell, Sidnee G., Tretbar, Maik, Shoichet, Brian K., Lindsley, Craig W., Meiler, Jens, Hamm, Heidi E.

“…Here, we demonstrate a structure-based small molecule virtual screening and lead optimization pipeline using a homology model of a difficult-to-drug…”
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PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking by Shannon T. Smith, Laura Shub, Jens Meiler

“…Water molecules at the protein-small molecule interface often form hydrogen bonds with both the small molecule ligand and the protein, affecting the structural…”
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Pharmacological Blockade of ASCT2-dependent Glutamine Transport Leads To Anti-tumor Efficacy in Preclinical Models by Schulte, Michael L., Fu, Allie, Zhao, Ping, Li, Jun, Geng, Ling, Smith, Shannon T., Kondo, Jumpei, Coffey, Robert J., Johnson, Marc O., Rathmell, Jeffrey C., Sharick, Joe T., Skala, Melissa C., Smith, Jarrod A., Berlin, Jordan, Washington, M. Kay, Nickels, Michael L., Manning, H. Charles

“…The unique metabolic demands of cancer cells underscore potentially fruitful opportunities for drug discovery in the era of precision medicine. However,…”
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Forensic Mental Health Professionals' Perceptions of Psychopathy: A Prototypicality Analysis of the Comprehensive Assessment of Psychopathic Personality in Sweden by Sörman, Karolina, Edens, John F., Smith, Shannon Toney, Svensson, Olof, Howner, Katarina, Kristiansson, Marianne, Fischer, Håkan

“…Assessments of psychopathic traits are used on a routine basis in forensic evaluations across Westernized countries. Despite this, consensus has not yet…”
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