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Absolute and relative pK a predictions via a DFT approach applied to the SAMPL6 blind challenge.
Qiao Zeng
Michael R. Jones
Bernard R. Brooks
Published in:
J. Comput. Aided Mol. Des. (2018)
Keyphrases
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neural network
high level
artificial intelligence
decision making
case study
feature space
subband
frequency domain
fourier transform