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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. bioRxiv [Preprint]. 2024 Mar 13:2023.12.20.572662. doi: 10.1101/2023.12.20.572662. bioRxiv. 2024. PMID: 38187536 Free PMC article. Preprint.
Structures of the σ2 receptor enable docking for bioactive ligand discovery.
Alon A, Lyu J, Braz JM, Tummino TA, Craik V, O'Meara MJ, Webb CM, Radchenko DS, Moroz YS, Huang XP, Liu Y, Roth BL, Irwin JJ, Basbaum AI, Shoichet BK, Kruse AC. Alon A, et al. Nature. 2021 Dec;600(7890):759-764. doi: 10.1038/s41586-021-04175-x. Epub 2021 Dec 8. Nature. 2021. PMID: 34880501 Free PMC article.
Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2.
Tummino TA, Rezelj VV, Fischer B, Fischer A, O'Meara MJ, Monel B, Vallet T, White KM, Zhang Z, Alon A, Schadt H, O'Donnell HR, Lyu J, Rosales R, McGovern BL, Rathnasinghe R, Jangra S, Schotsaert M, Galarneau JR, Krogan NJ, Urban L, Shokat KM, Kruse AC, García-Sastre A, Schwartz O, Moretti F, Vignuzzi M, Pognan F, Shoichet BK. Tummino TA, et al. Science. 2021 Jul 30;373(6554):541-547. doi: 10.1126/science.abi4708. Epub 2021 Jun 22. Science. 2021. PMID: 34326236 Free PMC article.
Phospholipidosis is a shared mechanism underlying the in vitro antiviral activity of many repurposed drugs against SARS-CoV-2.
Tummino TA, Rezelj VV, Fischer B, Fischer A, O'Meara MJ, Monel B, Vallet T, Zhang Z, Alon A, O'Donnell HR, Lyu J, Schadt H, White KM, Krogan NJ, Urban L, Shokat KM, Kruse AC, García-Sastre A, Schwartz O, Moretti F, Vignuzzi M, Pognan F, Shoichet BK. Tummino TA, et al. bioRxiv [Preprint]. 2021 Mar 24:2021.03.23.436648. doi: 10.1101/2021.03.23.436648. bioRxiv. 2021. PMID: 33791693 Free PMC article. Preprint.
Virtual Screening for Ligand Discovery at the σ1 Receptor.
Greenfield DA, Schmidt HR, Skiba MA, Mandler MD, Anderson JR, Sliz P, Kruse AC. Greenfield DA, et al. ACS Med Chem Lett. 2020 Jul 27;11(8):1555-1561. doi: 10.1021/acsmedchemlett.9b00314. eCollection 2020 Aug 13. ACS Med Chem Lett. 2020. PMID: 32832023 Free PMC article.
Structural basis for σ1 receptor ligand recognition.
Schmidt HR, Betz RM, Dror RO, Kruse AC. Schmidt HR, et al. Nat Struct Mol Biol. 2018 Oct;25(10):981-987. doi: 10.1038/s41594-018-0137-2. Epub 2018 Oct 5. Nat Struct Mol Biol. 2018. PMID: 30291362 Free PMC article.