VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
  • A set of experimentally validated decoys for the human CC chemokine receptor 7 (CCR7) obtained by virtual screening [Elektronski vir]
    Proj, Matic ...
    We present a state-of-the-art virtual screening workflow aiming at the identification of novel CC chemokine receptor 7 (CCR7) antagonists. Although CCR7 is associated with a variety of human ... diseases, such as immunological disorders, inflammatory diseases, and cancer, this target is underexplored in drug discovery and there are no potent and selective CCR7 small molecule antagonists available today. Therefore, computer-aided ligand-based, structure-based, and joint virtual screening campaigns were performed. Hits from these virtual screenings were tested in a CCL19-induced calcium signaling assay. After careful evaluation, none of the in silico hits were confirmed to have an antagonistic effect on CCR7. Hence, we report here a valuable set of 287 inactive compounds that can be used as experimentally validated decoys.
    Vir: Frontiers in pharmacology [Elektronski vir]. - ISSN 1663-9812 (Vol. 13, 2022, str. 1-13)
    Vrsta gradiva - e-članek
    Leto - 2022
    Jezik - angleški
    COBISS.SI-ID - 101491459

    Povezava(-e):

    https://www.frontiersin.org/articles/10.3389/fphar.2022.855653/full
    Repozitorij Univerze v Ljubljani – RUL
    DOI

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