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Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2.

Stefan GahbauerGalen J CorreyMarion SchullerMatteo P FerlaYagmur Umay DorukMoira M RachmanTaiasean WuMorgan E DiolatiSiyi WangR Jeffrey NeitzDaren FearonDmytro S RadchenkoYurii S MorozJohn J IrwinAdam R RensloJenny C TaylorJason E GestwickiFrank von DelftAlan AshworthIvan AhelBrian K ShoichetBrian K Shoichet
Published in: bioRxiv : the preprint server for biology (2022)
Computational fragment-linking and ultra-large library docking identifies potent inhibitors of the SARS-CoV-2 macrodomain.
Keyphrases
  • sars cov
  • respiratory syndrome coronavirus
  • molecular dynamics
  • molecular dynamics simulations
  • genome wide
  • high resolution
  • protein protein
  • gene expression
  • anti inflammatory
  • small molecule