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Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

Sebastian Diaz-RodriguezSamantha M. BozadaJeremy R. PhiferAndrew S. Paluch
Published in: J. Comput. Aided Mol. Des. (2016)
Keyphrases
  • neural network
  • mathematical model
  • experimental data
  • objective function
  • input parameters