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Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge.

Dimitris K. AgrafiotisVictor S. LobanovMaxim ShemanarevDmitrii N. RassokhinSergei IzrailevEdward P. JaegerSimson AlexMichael Farnum
Published in: J. Chem. Inf. Model. (2011)
Keyphrases
  • lightweight
  • chemical compounds
  • chemical engineering
  • real time
  • neural network
  • cost effective
  • computationally expensive
  • drug discovery
  • chemical reaction
  • chemical reactions
  • molecular level