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Page 1
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: malla tr. Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10. Science. 2023. PMID: 37943932 Free PMC article.
Accelerating drug target inhibitor discovery with a deep generative foundation model.
Chenthamarakshan V, Hoffman SC, Owen CD, Lukacik P, Strain-Damerell C, Fearon D, Malla TR, Tumber A, Schofield CJ, Duyvesteyn HME, Dejnirattisai W, Carrique L, Walter TS, Screaton GR, Matviiuk T, Mojsilovic A, Crain J, Walsh MA, Stuart DI, Das P. Chenthamarakshan V, et al. Among authors: malla tr. Sci Adv. 2023 Jun 23;9(25):eadg7865. doi: 10.1126/sciadv.adg7865. Epub 2023 Jun 21. Sci Adv. 2023. PMID: 37343087 Free PMC article.
In vitro selection of macrocyclic peptide inhibitors containing cyclic γ2,4-amino acids targeting the SARS-CoV-2 main protease.
Miura T, Malla TR, Owen CD, Tumber A, Brewitz L, McDonough MA, Salah E, Terasaka N, Katoh T, Lukacik P, Strain-Damerell C, Mikolajek H, Walsh MA, Kawamura A, Schofield CJ, Suga H. Miura T, et al. Among authors: malla tr. Nat Chem. 2023 Jul;15(7):998-1005. doi: 10.1038/s41557-023-01205-1. Epub 2023 May 22. Nat Chem. 2023. PMID: 37217786 Free PMC article.
Expanding the Repertoire of Low-Molecular-Weight Pentafluorosulfanyl-Substituted Scaffolds.
Jose A, Guest D, LeGay R, Tizzard GJ, Coles SJ, Derveni M, Wright E, Marrison L, Lee AA, Morris A, Robinson M, von Delft F, Fearon D, Koekemoer L, Matviuk T, Aimon A, Schofield CJ, Malla TR, London N, Greenland BW, Bagley MC, Spencer J, The Covid Moonshot Consortium. Jose A, et al. Among authors: malla tr. ChemMedChem. 2022 Apr 5;17(7):e202100641. doi: 10.1002/cmdc.202100641. Epub 2022 Feb 22. ChemMedChem. 2022. PMID: 35191598 Free PMC article.
Mass spectrometry reveals potential of β-lactams as SARS-CoV-2 Mpro inhibitors.
Malla TR, Tumber A, John T, Brewitz L, Strain-Damerell C, Owen CD, Lukacik P, Chan HTH, Maheswaran P, Salah E, Duarte F, Yang H, Rao Z, Walsh MA, Schofield CJ. Malla TR, et al. Chem Commun (Camb). 2021 Feb 15;57(12):1430-1433. doi: 10.1039/d0cc06870e. Chem Commun (Camb). 2021. PMID: 33462575 Free PMC article.
Faropenem reacts with serine and metallo-β-lactamases to give multiple products.
Lucic A, Hinchliffe P, Malla TR, Tooke CL, Brem J, Calvopiña K, Lohans CT, Rabe P, McDonough MA, Armistead T, Orville AM, Spencer J, Schofield CJ. Lucic A, et al. Among authors: malla tr. Eur J Med Chem. 2021 Apr 5;215:113257. doi: 10.1016/j.ejmech.2021.113257. Epub 2021 Feb 9. Eur J Med Chem. 2021. PMID: 33618159 Free PMC article.
17 results