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Overview of the Knowledge Management Center for Illuminating the Druggable Genome.
Oprea TI, Bologa C, Holmes J, Mathias S, Metzger VT, Waller A, Yang JJ, Leach AR, Jensen LJ, Kelleher KJ, Sheils TK, Mathé E, Avram S, Edwards JS. Oprea TI, et al. Drug Discov Today. 2024 Mar;29(3):103882. doi: 10.1016/j.drudis.2024.103882. Epub 2024 Jan 11. Drug Discov Today. 2024. PMID: 38218214 Free article. Review.
Exploring DrugCentral: from molecular structures to clinical effects.
Halip L, Avram S, Curpan R, Borota A, Bora A, Bologa C, Oprea TI. Halip L, et al. J Comput Aided Mol Des. 2023 Dec;37(12):681-694. doi: 10.1007/s10822-023-00529-x. Epub 2023 Sep 14. J Comput Aided Mol Des. 2023. PMID: 37707619 Free PMC article. Review.
Molecular Complexity: You Know It When You See It.
Oprea TI, Bologa C. Oprea TI, et al. J Med Chem. 2023 Sep 28;66(18):12710-12714. doi: 10.1021/acs.jmedchem.3c01507. Epub 2023 Sep 7. J Med Chem. 2023. PMID: 37675804 Free article.
Pharos 2023: an integrated resource for the understudied human proteome.
Kelleher KJ, Sheils TK, Mathias SL, Yang JJ, Metzger VT, Siramshetty VB, Nguyen DT, Jensen LJ, Vidović D, Schürer SC, Holmes J, Sharma KR, Pillai A, Bologa CG, Edwards JS, Mathé EA, Oprea TI. Kelleher KJ, et al. Nucleic Acids Res. 2023 Jan 6;51(D1):D1405-D1416. doi: 10.1093/nar/gkac1033. Nucleic Acids Res. 2023. PMID: 36624666 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. 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.
AlphaFold illuminates half of the dark human proteins.
Binder JL, Berendzen J, Stevens AO, He Y, Wang J, Dokholyan NV, Oprea TI. Binder JL, et al. Curr Opin Struct Biol. 2022 Jun;74:102372. doi: 10.1016/j.sbi.2022.102372. Epub 2022 Apr 16. Curr Opin Struct Biol. 2022. PMID: 35439658 Free PMC article. Review.
39 results