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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Carney DW, Leffler AE, Bell JA, Chandrasinghe AS, Cheng C, Chang E, Dornford A, Dougan DR, Frye LL, Grimes ME, Knehans T, Knight JL, Komandla M, Lane W, Li H, Newman SR, Phimister K, Saikatendu KS, Silverstein H, Vafaei S. Carney DW, et al. Among authors: li h. Bioorg Med Chem. 2024 Apr 1;103:117577. doi: 10.1016/j.bmc.2023.117577. Epub 2024 Jan 5. Bioorg Med Chem. 2024. PMID: 38518735 Free article.
Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.
Zhang Y, Vass M, Shi D, Abualrous E, Chambers JM, Chopra N, Higgs C, Kasavajhala K, Li H, Nandekar P, Sato H, Miller EB, Repasky MP, Jerome SV. Zhang Y, et al. Among authors: li h. J Chem Inf Model. 2023 Mar 27;63(6):1656-1667. doi: 10.1021/acs.jcim.2c01219. Epub 2023 Mar 10. J Chem Inf Model. 2023. PMID: 36897766
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