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prediction and protonation state generation for drug-like molecules.

John C. ShelleyAnuradha CholletiLeah L. FryeJeremy R. GreenwoodMathew R. TimlinMakoto Uchimaya
Published in: J. Comput. Aided Mol. Des. (2007)
Keyphrases
  • prediction accuracy
  • data structure
  • prediction model
  • databases
  • video sequences
  • state space
  • neural network
  • genetic algorithm
  • similarity measure
  • evolutionary algorithm
  • prediction algorithm
  • drug design