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Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.

Sergio A. RodriguezJasmine Vy TranSpencer J. SabatinoAndrew S. Paluch
Published in: J. Comput. Aided Mol. Des. (2022)
Keyphrases
  • statistical models
  • neural network
  • experimental data
  • machine learning
  • pairwise
  • probabilistic model
  • probability distribution
  • model selection
  • linear combination