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Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening.

Stanislaw JastrzebskiMaciej SzymczakAgnieszka PochaStefan MordalskiJacek TaborAndrzej J. BojarskiSabina Podlewska
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • neural network
  • virtual screening
  • chemical structures
  • similarity searching
  • drug discovery
  • high throughput
  • binding sites
  • databases
  • similarity search
  • scoring function
  • database
  • data structure
  • knn
  • network model