Publications by authors named "Brian Shoichet"

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Discovery of AVI-6451, a Potent and Selective Inhibitor of the SARS-CoV-2 ADP-Ribosylhydrolase Mac1 with Oral Efficacy In Vivo.
Priyadarshini Jaishankar, Galen J Correy, Yusuke Matsui, Takaya Togo, Moira M Rachman, Brian K Shoichet

J Med Chem· December 2025

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Correction to "Identifying Artifacts from Large Library Docking".
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Brian K Shoichet

J Med Chem· November 2025

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The Mac1 ADP-ribosylhydrolase is a therapeutic target for SARS-CoV-2.
Rahul K Suryawanshi, Priyadarshini Jaishankar, Galen J Correy, Moira M Rachman, Patrick C O'Leary, Brian K Shoichet

Elife· November 2025

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Drug-induced phospholipidosis as an artifact in antiviral drug repurposing.
Isabella S Glenn, Lu Paris, Alex D White, Virginia G Garda, Mauricio Montano, Brian K Shoichet

bioRxiv· November 2025

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The polypharmacology of psychedelics reveals multiple targets for potential therapeutics.
Manish K Jain, Ryan H Gumpper, Samuel T Slocum, Gavin P Schmitz, Jakob S Madsen, Brian Shoichet

Neuron· October 2025

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Large Library Docking and Biophysical Analysis of Small-Molecule TMPRSS2 Inhibitors.
Bryan J Fraser, Nicholas J Young, Brian J Bender, Stefan Gahbauer, Olzhas Ilyassov, Brian K Shoichet

J Med Chem· October 2025

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Discovery of AVI-6451, a Potent and Selective Inhibitor of the SARS-CoV-2 ADP-Ribosylhydrolase Mac1 with Oral Efficacy in vivo.
Priyadarshini Jaishankar, Galen J Correy, Yusuke Matsui, Takaya Togo, Moira M Rachman, Brian K Shoichet

bioRxiv· October 2025

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A Cooperative Model for Symmetric Ligand Binding to Protein Fibrils.
Matthew S Smith, William F DeGrado, Michael Grabe, Brian K Shoichet

Biochemistry· August 2025

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The impact of library size and scale of testing on virtual screening.
Fangyu Liu, Olivier Mailhot, Isabella S Glenn, Seth F Vigneron, Violla Bassim, Brian K Shoichet

Nat Chem Biol· July 2025

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Discovery of a functionally selective serotonin receptor (5-HTR) agonist for the treatment of pain.
Annika Ullrich, Johannes Schneider, João M Braz, Eduard Neu, Nico Staffen, Brian K Shoichet

Sci Adv· June 2025

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A Database for Large-Scale Docking and Experimental Results.
Brendan W Hall, Tia A Tummino, Khanh Tang, Olivier Mailhot, Mar Castanon, Brian K Shoichet

J Chem Inf Model· May 2025

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Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Galen J Correy, Moira M Rachman, Takaya Togo, Stefan Gahbauer, Yagmur U Doruk, Brian K Shoichet

Sci Adv· May 2025

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Docking 14 Million Virtual Isoquinuclidines against the μ and κ Opioid Receptors Reveals Dual Antagonists-Inverse Agonists with Reduced Withdrawal Effects.
Seth F Vigneron, Shohei Ohno, Joao Braz, Joseph Y Kim, Oh Sang Kweon, Brian K Shoichet

ACS Cent Sci· May 2025

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Characterization of quinazolinone calcilytic therapy for autosomal dominant hypocalcemia type 1 (ADH1).
Fadil M Hannan, Kreepa G Kooblall, Mark Stevenson, Taha Elajnaf, Fangyu Liu, Brian K Shoichet

J Biol Chem· April 2025

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Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M inhibitors with potent in vivo efficacy.
Tyler C Detomasi, Gilles Degotte, Sijie Huang, Rahul K Suryawanshi, Amy Diallo, Brian K Shoichet

Sci Adv· April 2025

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Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
Tia A Tummino, Christos Iliopoulos-Tsoutsouvas, Joao M Braz, Evan S O'Brien, Reed M Stein, Brian K Shoichet

Nat Commun· March 2025

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A database for large-scale docking and experimental results.
Brendan W Hall, Tia A Tummino, Khanh Tang, John J Irwin, Brian K Shoichet

bioRxiv· February 2025

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Thoughts for the future.
Lona M Alkhalaf, Cheryl Arrowsmith, Emily P Balskus, Giovanna Bergamini, Rashna Bhandari, Brian Shoichet

Nat Chem Biol· January 2025

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Docking 14 million virtual isoquinuclidines against the mu and kappa opioid receptors reveals dual antagonists-inverse agonists with reduced withdrawal effects.
Seth F Vigneron, Shohei Ohno, Joao Braz, Joseph Y Kim, Oh Sang Kweon, Brian K Shoichet

bioRxiv· January 2025

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A Cooperative Model for Symmetric Ligand Binding to Protein Fibrils.
Matthew S Smith, William F DeGrado, Michael Grabe, Brian K Shoichet

bioRxiv· January 2025

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High-affinity agonists reveal recognition motifs for the MRGPRD GPCR.
Chunyu Wang, Yongfeng Liu, Marion Lanier, Adam Yeager, Isha Singh, Brian K Shoichet

Cell Rep· December 2024

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Cryo-EM structure of Alzheimer's disease tau filaments with PET ligand MK-6240.
Peter Kunach, Jaime Vaquer-Alicea, Matthew S Smith, Jim Monistrol, Robert Hopewell, Brian K Shoichet

Nat Commun· October 2024

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Identifying Artifacts from Large Library Docking.
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Brian K Shoichet

J Med Chem· September 2024

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Large library docking identifies positive allosteric modulators of the calcium-sensing receptor.
Fangyu Liu, Cheng-Guo Wu, Chia-Ling Tu, Isabella Glenn, Justin Meyerowitz, Brian K Shoichet

Science· September 2024

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Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning.
Galen J Correy, Moira Rachman, Takaya Togo, Stefan Gahbauer, Yagmur U Doruk, Brian K Shoichet

bioRxiv· August 2024

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