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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: volkamer a. Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10. Science. 2023. PMID: 37943932 Free PMC article.
Is Structure-Based Drug Design Ready for Selectivity Optimization?
Albanese SK, Chodera JD, Volkamer A, Keng S, Abel R, Wang L. Albanese SK, et al. Among authors: volkamer a. J Chem Inf Model. 2020 Dec 28;60(12):6211-6227. doi: 10.1021/acs.jcim.0c00815. Epub 2020 Oct 29. J Chem Inf Model. 2020. PMID: 33119284 Free PMC article.
CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Ackloo S, Al-Awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM. Ackloo S, et al. Among authors: volkamer a. Nat Rev Chem. 2022 Apr;6(4):287-295. doi: 10.1038/s41570-022-00363-z. Epub 2022 Feb 15. Nat Rev Chem. 2022. PMID: 35783295 Free PMC article.
MEN1 mutations mediate clinical resistance to menin inhibition.
Perner F, Stein EM, Wenge DV, Singh S, Kim J, Apazidis A, Rahnamoun H, Anand D, Marinaccio C, Hatton C, Wen Y, Stone RM, Schaller D, Mowla S, Xiao W, Gamlen HA, Stonestrom AJ, Persaud S, Ener E, Cutler JA, Doench JG, McGeehan GM, Volkamer A, Chodera JD, Nowak RP, Fischer ES, Levine RL, Armstrong SA, Cai SF. Perner F, et al. Among authors: volkamer a. Nature. 2023 Mar;615(7954):913-919. doi: 10.1038/s41586-023-05755-9. Epub 2023 Mar 15. Nature. 2023. PMID: 36922589 Free PMC article. Clinical Trial.
New 3-Aryl-2-(2-thienyl)acrylonitriles with High Activity Against Hepatoma Cells.
Schaller E, Ma A, Gosch LC, Klefenz A, Schaller D, Goehringer N, Kaps L, Schuppan D, Volkamer A, Schobert R, Biersack B, Nitzsche B, Höpfner M. Schaller E, et al. Among authors: volkamer a. Int J Mol Sci. 2021 Feb 24;22(5):2243. doi: 10.3390/ijms22052243. Int J Mol Sci. 2021. PMID: 33668139 Free PMC article.
Revealing cytotoxic substructures in molecules using deep learning.
Webel HE, Kimber TB, Radetzki S, Neuenschwander M, Nazaré M, Volkamer A. Webel HE, et al. Among authors: volkamer a. J Comput Aided Mol Des. 2020 Jul;34(7):731-746. doi: 10.1007/s10822-020-00310-4. Epub 2020 Apr 16. J Comput Aided Mol Des. 2020. PMID: 32297073 Free PMC article.
From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement.
Mostinski Y, Heynen GJJE, López-Alberca MP, Paul J, Miksche S, Radetzki S, Schaller D, Shanina E, Seyffarth C, Kolomeets Y, Ziebart N, de Schryver J, Oestreich S, Neuenschwander M, Roske Y, Heinemann U, Rademacher C, Volkamer A, von Kries JP, Birchmeier W, Nazaré M. Mostinski Y, et al. Among authors: volkamer a. J Med Chem. 2020 Dec 10;63(23):14780-14804. doi: 10.1021/acs.jmedchem.0c01265. Epub 2020 Nov 19. J Med Chem. 2020. PMID: 33210922
47 results