Browsing by Subject Computer aided drugdiscovery

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  • OER000000215.pdf.jpg
  • Journal article


  • Authors : Zaidman, Daniel; Gehrtz, Paul; Filep, Mihajlo (2020)

  • Present covalentizer, a computational pipeline for creating irreversible inhibitors based on complex structures of targets with known reversible binders. For each ligand, we create a custom-made focused library of covalent analogs. We use covalent docking, to dock these tailored covalent libraries and to find those that can bind covalently to a nearby cysteine while keeping some of the main interactions of the original molecule. We found ~11,000 cysteine...