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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, Monistrol J, Hopewell R, 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. Nat Commun. 2024 Oct 1;15(1):8497. doi: 10.1038/s41467-024-52265-x. Nat Commun. 2024. PMID: 39353896 Free PMC article.
Ligand Strain Energy in Large Library Docking.
Gu S, Smith MS, Yang Y, Irwin JJ, Shoichet BK. Gu S, et al. Among authors: shoichet bk. J Chem Inf Model. 2021 Sep 27;61(9):4331-4341. doi: 10.1021/acs.jcim.1c00368. Epub 2021 Sep 1. J Chem Inf Model. 2021. PMID: 34467754 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. Update in: J Chem Inf Model. 2024 Jan 22;64(2):425-434. doi: 10.1021/acs.jcim.3c01749 PMID: 37961414 Free PMC article. Updated. 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.
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. Nat Chem Biol. 2025 Jan 3. doi: 10.1038/s41589-024-01797-w. Online ahead of print. Nat Chem Biol. 2025. PMID: 39753705
Virtual screening of chemical libraries.
Shoichet BK. Shoichet BK. Nature. 2004 Dec 16;432(7019):862-5. doi: 10.1038/nature03197. Nature. 2004. PMID: 15602552 Free PMC article. Review.
Structure-based activity prediction for an enzyme of unknown function.
Hermann JC, Marti-Arbona R, Fedorov AA, Fedorov E, Almo SC, Shoichet BK, Raushel FM. Hermann JC, et al. Among authors: shoichet bk. Nature. 2007 Aug 16;448(7155):775-9. doi: 10.1038/nature05981. Epub 2007 Jul 1. Nature. 2007. PMID: 17603473 Free PMC article.
Predicting new molecular targets for known drugs.
Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK, Roth BL. Keiser MJ, et al. Among authors: shoichet bk. Nature. 2009 Nov 12;462(7270):175-81. doi: 10.1038/nature08506. Epub 2009 Nov 1. Nature. 2009. PMID: 19881490 Free PMC article.
273 results