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DockStream: a docking wrapper to enhance de novo molecular design.

Jeff GuoJon Paul JanetMatthias R. BauerEva NittingerKathryn A. GiblinKostas PapadopoulosAlexey VoronovAtanas PatronovOla EngkvistChristian Margreitter
Published in: J. Cheminformatics (2021)
Keyphrases
  • case study
  • optimal design
  • feature selection
  • three dimensional
  • design decisions
  • genetic algorithm
  • design methodology