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273 results

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Page 1
Cryo-EM structure of Alzheimer's disease tau filaments with PET ligand MK-6240.
Kunach P, Vaquer-Alicea J, Smith MS, Hopewell R, Monistrol J, Moquin L, Therriault J, Tissot C, Rahmouni N, Massarweh G, Soucy JP, Guiot MC, Shoichet BK, Rosa-Neto P, Diamond MI, Shahmoradian SH. Kunach P, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2023 Sep 22:2023.09.22.558671. doi: 10.1101/2023.09.22.558671. bioRxiv. 2023. Update in: Nat Commun. 2024 Oct 1;15(1):8497. doi: 10.1038/s41467-024-52265-x PMID: 37790438 Free PMC article. Updated. Preprint.
The impact of Library Size and Scale of Testing on Virtual Screening.
Liu F, Mailhot O, Glenn IS, Vigneron SF, Bassim V, Xu X, Fonseca-Valencia K, Smith MS, Radchenko DS, Fraser JS, Moroz YS, Irwin JJ, Shoichet BK. Liu F, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2024 Jul 11:2024.07.08.602536. doi: 10.1101/2024.07.08.602536. bioRxiv. 2024. PMID: 39026784 Free PMC article. Preprint.
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. Among authors: shoichet bk. bioRxiv [Preprint]. 2021 Mar 24:2021.03.23.436648. doi: 10.1101/2021.03.23.436648. bioRxiv. 2021. PMID: 33791693 Free PMC article. Preprint.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko D, Moroz Y, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2022 Jul 28:2022.06.27.497816. doi: 10.1101/2022.06.27.497816. bioRxiv. 2022. Update in: Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120 PMID: 35794891 Free PMC article. Updated. Preprint.
Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2024 Mar 11:2023.09.09.557002. doi: 10.1101/2023.09.09.557002. bioRxiv. 2024. Update in: Cell. 2024 Jul 11;187(14):3712-3725.e34. doi: 10.1016/j.cell.2024.04.046 PMID: 37745391 Free PMC article. Updated. Preprint.
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. Update in: Science. 2024 Jun 21;384(6702):eadn6354. doi: 10.1126/science.adn6354 PMID: 38187536 Free PMC article. Updated. Preprint.
Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor.
Liu F, Wu CG, Tu CL, Glenn I, Meyerowitz J, Levit Kaplan A, Lyu J, Cheng Z, Tarkhanova OO, Moroz YS, Irwin JJ, Chang W, Shoichet BK, Skiniotis G. Liu F, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2024 Mar 6:2023.12.27.573448. doi: 10.1101/2023.12.27.573448. bioRxiv. 2024. Update in: Science. 2024 Sep 20;385(6715):eado1868. doi: 10.1126/science.ado1868 PMID: 38234749 Free PMC article. Updated. Preprint.
Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: shoichet bk. Cell. 2024 Jul 11;187(14):3712-3725.e34. doi: 10.1016/j.cell.2024.04.046. Epub 2024 May 28. Cell. 2024. PMID: 38810646 Free PMC article.
273 results