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AI is a viable alternative to high throughput screening: a 318-target study.
Sci Rep. 2024 Apr 2;14(1):7526. doi: 10.1038/s41598-024-54655-z.
Sci Rep. 2024.
PMID: 38565852
Free PMC article.
Contributions of Hyperactive Mutations in Mpro from SARS-CoV-2 to Drug Resistance.
Flynn JM, Zvornicanin SN, Tsepal T, Shaqra AM, Kurt Yilmaz N, Jia W, Moquin S, Dovala D, Schiffer CA, Bolon DNA.
Flynn JM, et al. Among authors: shaqra am.
ACS Infect Dis. 2024 Apr 12;10(4):1174-1184. doi: 10.1021/acsinfecdis.3c00560. Epub 2024 Mar 12.
ACS Infect Dis. 2024.
PMID: 38472113
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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Boby ML, Fearon D, Ferla M, Filep M, Koekemoer L, Robinson MC; COVID Moonshot Consortium‡; Chodera JD, Lee AA, London N, von Delft A, von Delft F, Achdout H, Aimon A, Alonzi DS, Arbon R, Aschenbrenner JC, Balcomb BH, Bar-David E, Barr H, Ben-Shmuel A, Bennett J, Bilenko VA, Borden B, Boulet P, Bowman GR, Brewitz L, Brun J, Bvnbs S, Calmiano M, Carbery A, Carney DW, Cattermole E, Chang E, Chernyshenko E, Clyde A, Coffland JE, Cohen G, Cole JC, Contini A, Cox L, Croll TI, Cvitkovic M, De Jonghe S, Dias A, Donckers K, Dotson DL, Douangamath A, Duberstein S, Dudgeon T, Dunnett LE, Eastman P, Erez N, Eyermann CJ, Fairhead M, Fate G, Fedorov O, Fernandes RS, Ferrins L, Foster R, Foster H, Fraisse L, Gabizon R, García-Sastre A, Gawriljuk VO, Gehrtz P, Gileadi C, Giroud C, Glass WG, Glen RC, Glinert I, Godoy AS, Gorichko M, Gorrie-Stone T, Griffen EJ, Haneef A, Hassell Hart S, Heer J, Henry M, Hill M, Horrell S, Huang QYJ, Huliak VD, Hurley MFD, Israely T, Jajack A, Jansen J, Jnoff E, Jochmans D, John T, Kaminow B, Kang L, Kantsadi AL, Kenny PW, Kiappes JL, Kinakh SO, Kovar B, Krojer T, La VNT, Laghnimi-Hahn S, Lefker BA, Levy H, Lithgo RM, Logvinenko IG, Lukacik P, Macdonald HB, MacLean …
See abstract for full author list ➔
Boby ML, et al. Among authors: shaqra am.
Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10.
Science. 2023.
PMID: 37943932
Free PMC article.
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Systematic Analyses of the Resistance Potential of Drugs Targeting SARS-CoV-2 Main Protease.
Flynn JM, Huang QYJ, Zvornicanin SN, Schneider-Nachum G, Shaqra AM, Yilmaz NK, Moquin SA, Dovala D, Schiffer CA, Bolon DNA.
Flynn JM, et al. Among authors: shaqra am.
ACS Infect Dis. 2023 Jul 14;9(7):1372-1386. doi: 10.1021/acsinfecdis.3c00125. Epub 2023 Jun 30.
ACS Infect Dis. 2023.
PMID: 37390404
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Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Zvornicanin SN, Shaqra AM, Huang QJ, Ornelas E, Moghe M, Knapp M, Moquin S, Dovala D, Schiffer CA, Kurt Yilmaz N.
Zvornicanin SN, et al. Among authors: shaqra am.
Viruses. 2023 Mar 18;15(3):781. doi: 10.3390/v15030781.
Viruses. 2023.
PMID: 36992489
Free PMC article.
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Allosteric quinoxaline-based inhibitors of the flavivirus NS2B/NS3 protease.
Zephyr J, Rao DN, Johnson C, Shaqra AM, Nalivaika EA, Jordan A, Kurt Yilmaz N, Ali A, Schiffer CA.
Zephyr J, et al. Among authors: shaqra am.
Bioorg Chem. 2023 Feb;131:106269. doi: 10.1016/j.bioorg.2022.106269. Epub 2022 Nov 19.
Bioorg Chem. 2023.
PMID: 36446201
Free PMC article.
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Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Shaqra AM, Zvornicanin SN, Huang QYJ, Lockbaum GJ, Knapp M, Tandeske L, Bakan DT, Flynn J, Bolon DNA, Moquin S, Dovala D, Kurt Yilmaz N, Schiffer CA.
Shaqra AM, et al.
Nat Commun. 2022 Jun 21;13(1):3556. doi: 10.1038/s41467-022-31210-w.
Nat Commun. 2022.
PMID: 35729165
Free PMC article.
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Post-Glycosylation Diversification (PGD): An Approach for Assembling Collections of Glycosylated Small Molecules.
Cannone Z, Shaqra AM, Lorenc C, Henowitz L, Keshipeddy S, Robinson VL, Zweifach A, Wright D, Peczuh MW.
Cannone Z, et al. Among authors: shaqra am.
ACS Comb Sci. 2019 Mar 11;21(3):192-197. doi: 10.1021/acscombsci.8b00139. Epub 2019 Jan 15.
ACS Comb Sci. 2019.
PMID: 30607941
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