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Keywords:

  • alpha-ketoheteroaromatics;
  • covalent inhibitors;
  • enzyme mechanism;
  • molecular modeling;
  • structure–activity relationships
Thumbnail image of graphical abstract

QSAR—A mechanistic tool for proteases: New covalent QSAR descriptors for enzyme inhibition, W1 and W2, serve as mechanistic tools in the study of Ser and Cys proteases, providing support to an ionic tetrahedral complex for the former and a neutral (protonated) tetrahedral complex for the latter.