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SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand-protein docking, molecular dynamics simulations, and ADMET calculations.

Roman S. TumskiyAnastasiia V. TumskaiaIraida KolcunováRudy J. Richardson
Published in: Comput. Biol. Medicine (2023)
Keyphrases
  • using artificial neural networks
  • molecular dynamics
  • molecular dynamics simulations
  • drug discovery
  • chemical compounds
  • databases
  • artificial neural networks
  • data management
  • public health
  • drug design