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2017 7
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2020 10
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2023 11
2024 4

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57 results

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Page 1
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. 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. 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. 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. 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.
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. bioRxiv [Preprint]. 2023 Sep 22:2023.09.22.558671. doi: 10.1101/2023.09.22.558671. bioRxiv. 2023. PMID: 37790438 Free PMC article. 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. bioRxiv [Preprint]. 2024 Mar 11:2023.09.09.557002. doi: 10.1101/2023.09.09.557002. bioRxiv. 2024. PMID: 37745391 Free PMC article. Preprint.
Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Fink EA, Bardine C, Gahbauer S, Singh I, Detomasi TC, White K, Gu S, Wan X, Chen J, Ary B, Glenn I, O'Connell J, O'Donnell H, Fajtová P, Lyu J, Vigneron S, Young NJ, Kondratov IS, Alisoltani A, Simons LM, Lorenzo-Redondo R, Ozer EA, Hultquist JF, O'Donoghue AJ, Moroz YS, Taunton J, Renslo AR, Irwin JJ, García-Sastre A, Shoichet BK, Craik CS. Fink EA, et al. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015
57 results