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Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening.
Smith ST, Cassada JB, Von Bredow L, Erreger K, Webb EM, Trombley TA, Kalbfleisch JJ, Bender BJ, Zagol-Ikapitte I, Kramlinger VM, Bouchard JL, Mitchell SG, Tretbar M, Shoichet BK, Lindsley CW, Meiler J, Hamm HE. Smith ST, et al. Among authors: shoichet bk. ACS Pharmacol Transl Sci. 2024 Mar 21;7(4):1086-1100. doi: 10.1021/acsptsci.3c00378. eCollection 2024 Apr 12. ACS Pharmacol Transl Sci. 2024. PMID: 38633591
Profiling the proximal proteome of the activated μ-opioid receptor.
Polacco BJ, Lobingier BT, Blythe EE, Abreu N, Khare P, Howard MK, Gonzalez-Hernandez AJ, Xu J, Li Q, Novy B, Naing ZZC, Shoichet BK, Coyote-Maestas W, Levitz J, Krogan NJ, Von Zastrow M, Hüttenhain R. Polacco BJ, et al. Among authors: shoichet bk. Nat Chem Biol. 2024 Mar 25. doi: 10.1038/s41589-024-01588-3. Online ahead of print. Nat Chem Biol. 2024. PMID: 38528119
Large library docking for cannabinoid-1 receptor agonists with reduced side effects.
Tummino TA, Iliopoulos-Tsoutsouvas C, Braz JM, O'Brien ES, Stein RM, Craik V, Tran NK, Ganapathy S, Liu F, Shiimura Y, Tong F, Ho TC, Radchenko DS, Moroz YS, Rosado SR, Bhardwaj K, Benitez J, Liu Y, Kandasamy H, Normand C, Semache M, Sabbagh L, Glenn I, Irwin JJ, Kumar KK, Makriyannis A, Basbaum AI, Shoichet BK. Tummino TA, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2024 Feb 28:2023.02.27.530254. doi: 10.1101/2023.02.27.530254. bioRxiv. 2024. PMID: 38328157 Free PMC article. Preprint.
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK.
Smith MS, Knight IS, Kormos RC, Pepe JG, Kunach P, Diamond MI, Shahmoradian SH, Irwin JJ, DeGrado WF, Shoichet BK. Smith MS, et al. Among authors: shoichet bk. J Chem Inf Model. 2024 Jan 22;64(2):425-434. doi: 10.1021/acs.jcim.3c01749. Epub 2024 Jan 8. J Chem Inf Model. 2024. PMID: 38191997 Free PMC article.
AlphaFold2 structures template ligand discovery.
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL. Lyu J, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2024 Mar 13:2023.12.20.572662. doi: 10.1101/2023.12.20.572662. bioRxiv. 2024. PMID: 38187536 Free PMC article. Preprint.
Docking for EP4R antagonists active against inflammatory pain.
Gahbauer S, DeLeon C, Braz JM, Craik V, Kang HJ, Wan X, Huang XP, Billesbølle CB, Liu Y, Che T, Deshpande I, Jewell M, Fink EA, Kondratov IS, Moroz YS, Irwin JJ, Basbaum AI, Roth BL, Shoichet BK. Gahbauer S, et al. Among authors: shoichet bk. Nat Commun. 2023 Dec 6;14(1):8067. doi: 10.1038/s41467-023-43506-6. Nat Commun. 2023. PMID: 38057319 Free PMC article.
Docking for molecules that bind in a symmetric stack with SymDOCK.
Smith MS, Knight IS, Kormos RC, Pepe JG, Kunach P, Diamond MI, Shahmoradian SH, Irwin JJ, DeGrado WF, Shoichet BK. Smith MS, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2023 Oct 29:2023.10.27.564400. doi: 10.1101/2023.10.27.564400. bioRxiv. 2023. PMID: 37961414 Free PMC article. Updated. Preprint.
Preparing for the next pandemic.
Shoichet BK, Craik CS. Shoichet BK, et al. Science. 2023 Nov 10;382(6671):649-650. doi: 10.1126/science.adk5868. Epub 2023 Nov 9. Science. 2023. PMID: 37943911
276 results