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A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann M, Kin… See abstract for full author list ➔ Schimunek J, et al. Among authors: von delft f. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free PMC article.
Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response.
Lee AA, Amick I, Aschenbrenner JC, Barr HM, Benjamin J, Brandis A, Cohen G, Diaz-Tapia R, Duberstein S, Dixon J, Cousins D, Fairhead M, Fearon D, Frick J, Gayvert J, Godoy AS, Griffin EJ, Huber K, Koekemoer L, Lahav N, Marples PG, McGovern BL, Mehlman T, Robinson MC, Singh U, Szommer T, Tomlinson CWE, Vargo T, von Delft F, Wang S, White K, Williams E, Winokan M. Lee AA, et al. Among authors: von delft f. bioRxiv [Preprint]. 2024 Aug 21:2024.08.19.608619. doi: 10.1101/2024.08.19.608619. bioRxiv. 2024. PMID: 39229055 Free PMC article. Preprint.
Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening.
Aschenbrenner JC, de Godoy AS, Fairhead M, Tomlinson CWE, Winokan M, Balcomb BH, Capkin E, Chandran AV, Golding M, Koekemoer L, Lithgo RM, Marples PG, Ni X, Thompson W, Wild C, Xavier ME, Fearon D, von Delft F. Aschenbrenner JC, et al. Among authors: von delft f. bioRxiv [Preprint]. 2024 Aug 23:2024.08.23.609196. doi: 10.1101/2024.08.23.609196. bioRxiv. 2024. PMID: 39229067 Free PMC article. Preprint.
Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Lithgo RM, Tomlinson CWE, Fairhead M, Winokan M, Thompson W, Wild C, Aschenbrenner JC, Balcomb BH, Marples PG, Chandran AV, Golding M, Koekemoer L, Williams EP, Wang S, Ni X, MacLean E, Giroud C, Godoy AS, Xavier MA, Walsh M, Fearon D, von Delft F. Lithgo RM, et al. Among authors: von delft f. bioRxiv [Preprint]. 2024 Apr 29:2024.04.29.591684. doi: 10.1101/2024.04.29.591684. bioRxiv. 2024. PMID: 38746446 Free PMC article. Preprint.
Crystallographic fragment screening delivers diverse chemical scaffolds for Zika virus NS2B-NS3 protease inhibitor development.
Ni X, Godoy AS, Marples PG, Fairhead M, Balcomb BH, Ferla MP, Tomlinson CWE, Wang S, Giroud C, Aschenbrenner JC, Lithgo RM, Winokan M, Chandran AV, Thompson W, Xavier MA, Williams EP, Walsh M, Fearon D, Koekemoer L, von Delft F. Ni X, et al. Among authors: von delft f. bioRxiv [Preprint]. 2024 Apr 29:2024.04.29.591502. doi: 10.1101/2024.04.29.591502. bioRxiv. 2024. PMID: 38746305 Free PMC article. Preprint.
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase.
Godoy AS, Mesquita NCMR, Noske GD, Gawriljuk VO, Lithgo RM, Balcomb BH, Aschenbrenner JC, Tomlinson CWE, Winokan M, Scheen J, Marples PG, Chandran AV, Ni X, Thompson W, Fairhead M, Fearon D, Koekemoer L, Xavier ME, Walsh M, Oliva G, von Delft F. Godoy AS, et al. Among authors: von delft f. bioRxiv [Preprint]. 2024 Apr 29:2024.04.27.591279. doi: 10.1101/2024.04.27.591279. bioRxiv. 2024. PMID: 38746241 Free PMC article. Preprint.
Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
de Souza Neto LR, Montoya BO, Brandão-Neto J, Verma A, Bowyer S, Moreira-Filho JT, Dantas RF, Neves BJ, Andrade CH, von Delft F, Owens RJ, Furnham N, Silva-Jr FP. de Souza Neto LR, et al. Among authors: von delft f. Sci Rep. 2024 Jan 18;14(1):1582. doi: 10.1038/s41598-024-52018-2. Sci Rep. 2024. PMID: 38238498 Free PMC article.
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, M… See abstract for full author list ➔ Boby ML, et al. Among authors: von delft f. Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10. Science. 2023. PMID: 37943932 Free PMC article.
157 results