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Absolute and relative pK a predictions via a DFT approach applied to the SAMPL6 blind challenge.

Qiao ZengMichael R. JonesBernard R. Brooks
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • neural network
  • high level
  • artificial intelligence
  • decision making
  • case study
  • feature space
  • subband
  • frequency domain
  • fourier transform