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Page 1
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
Joshi RP, Schultz KJ, Wilson JW, Kruel A, Varikoti RA, Kombala CJ, Kneller DW, Galanie S, Phillips G, Zhang Q, Coates L, Parvathareddy J, Surendranathan S, Kong Y, Clyde A, Ramanathan A, Jonsson CB, Brandvold KR, Zhou M, Head MS, Kovalevsky A, Kumar N. Joshi RP, et al. Among authors: kneller dw. J Chem Inf Model. 2023 Mar 13;63(5):1438-1453. doi: 10.1021/acs.jcim.2c01377. Epub 2023 Feb 21. J Chem Inf Model. 2023. PMID: 36808989
Biochemical characterization of mRNA capping enzyme from Faustovirus.
Chan SH, Molé CN, Nye D, Mitchell L, Dai N, Buss J, Kneller DW, Whipple JM, Robb GB. Chan SH, et al. Among authors: kneller dw. RNA. 2023 Nov;29(11):1803-1817. doi: 10.1261/rna.079738.123. Epub 2023 Aug 25. RNA. 2023. PMID: 37625853 Free PMC article.
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro.
Hameedi MA, T Prates E, Garvin MR, Mathews II, Amos BK, Demerdash O, Bechthold M, Iyer M, Rahighi S, Kneller DW, Kovalevsky A, Irle S, Vuong VQ, Mitchell JC, Labbe A, Galanie S, Wakatsuki S, Jacobson D. Hameedi MA, et al. Among authors: kneller dw. Nat Commun. 2022 Sep 8;13(1):5285. doi: 10.1038/s41467-022-32922-9. Nat Commun. 2022. PMID: 36075915 Free PMC article.
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Glaser J, Sedova A, Galanie S, Kneller DW, Davidson RB, Maradzike E, Del Galdo S, Labbé A, Hsu DJ, Agarwal R, Bykov D, Tharrington A, Parks JM, Smith DMA, Daidone I, Coates L, Kovalevsky A, Smith JC. Glaser J, et al. Among authors: kneller dw. ACS Pharmacol Transl Sci. 2022 Apr 4;5(4):255-265. doi: 10.1021/acsptsci.2c00026. eCollection 2022 Apr 8. ACS Pharmacol Transl Sci. 2022. PMID: 35434531 Free PMC article.
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R. Clyde A, et al. Among authors: kneller dw. J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18. J Chem Inf Model. 2022. PMID: 34793155 Free article.
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro.
Hameedi MA, Prates ET, Garvin MR, Mathews I, Amos BK, Demerdash O, Bechthold M, Iyer M, Rahighi S, Kneller DW, Kovalevsky A, Irle S, Vuong VQ, Mitchell JC, Labbe A, Galanie S, Wakatsuki S, Jacobson D. Hameedi MA, et al. Among authors: kneller dw. bioRxiv [Preprint]. 2021 Nov 15:2021.11.11.468228. doi: 10.1101/2021.11.11.468228. bioRxiv. 2021. PMID: 34816264 Free PMC article. Updated. Preprint.
34 results