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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

Aaron D. DanilackCallum J. DicksonCihan SoyluMike FortunatoStephane RoddeHagen MunklerViktor HornakJosé S. Duca
Published in: J. Comput. Aided Mol. Des. (2024)
Keyphrases
  • engineering design
  • building blocks
  • design process
  • case study
  • data sets
  • databases
  • neural network
  • maximum likelihood
  • knowledge based systems
  • software architecture
  • conceptual framework
  • design decisions