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Page 1
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: glenn i. bioRxiv [Preprint]. 2024 Feb 28:2023.02.27.530254. doi: 10.1101/2023.02.27.530254. bioRxiv. 2024. PMID: 38328157 Free PMC article. Preprint.
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.
Singh I, Li F, Fink EA, Chau I, Li A, Rodriguez-Hernández A, Glenn I, Zapatero-Belinchón FJ, Rodriguez ML, Devkota K, Deng Z, White K, Wan X, Tolmachova NA, Moroz YS, Kaniskan HÜ, Ott M, García-Sastre A, Jin J, Fujimori DG, Irwin JJ, Vedadi M, Shoichet BK. Singh I, et al. Among authors: glenn i. J Med Chem. 2023 Jun 22;66(12):7785-7803. doi: 10.1021/acs.jmedchem.2c02120. Epub 2023 Jun 9. J Med Chem. 2023. PMID: 37294077 Free PMC article.
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. Among authors: glenn i. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015 Free PMC article.
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: glenn i. 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.
AlphaFold2 structures guide prospective 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, Glenn IS, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL. Lyu J, et al. Among authors: glenn is. Science. 2024 Jun 21;384(6702):eadn6354. doi: 10.1126/science.adn6354. Epub 2024 Jun 21. Science. 2024. PMID: 38753765
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: glenn is. bioRxiv [Preprint]. 2024 Jul 11:2024.07.08.602536. doi: 10.1101/2024.07.08.602536. bioRxiv. 2024. PMID: 39026784 Free PMC article. Preprint.
Identifying Artifacts from Large Library Docking.
Wu Y, Liu F, Glenn I, Fonseca-Valencia K, Paris L, Xiong Y, Jerome SV, Brooks CL 3rd, Shoichet BK. Wu Y, et al. Among authors: glenn i. J Med Chem. 2024 Sep 26;67(18):16796-16806. doi: 10.1021/acs.jmedchem.4c01632. Epub 2024 Sep 10. J Med Chem. 2024. PMID: 39255340
47 results