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An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Samarjeet PrasadJing HuangQiao ZengBernard R. Brooks
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • database
  • small number
  • hybrid learning
  • decision making
  • knowledge base
  • image segmentation
  • similarity measure
  • artificial neural networks