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Probing the chemical 'reactome' with high-throughput experimentation data.
King-Smith E, Berritt S, Bernier L, Hou X, Klug-McLeod JL, Mustakis J, Sach NW, Tucker JW, Yang Q, Howard RM, Lee AA. King-Smith E, et al. Among authors: lee aa. Nat Chem. 2024 Apr;16(4):633-643. doi: 10.1038/s41557-023-01393-w. Epub 2024 Jan 2. Nat Chem. 2024. PMID: 38168924 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: lee aa. 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.
Crowdsourcing drug discovery for pandemics.
Chodera J, Lee AA, London N, von Delft F. Chodera J, et al. Among authors: lee aa. Nat Chem. 2020 Jul;12(7):581. doi: 10.1038/s41557-020-0496-2. Nat Chem. 2020. PMID: 32555379 No abstract available.
189 results