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Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines.

Yipin LuShankara AnandWilliam A. ShirleyPeter GedeckBrian P. KelleySuzanne SkolnikStephane RoddeMai NguyenMika K. LindvallWeiping Jia
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • data sets
  • neural network
  • prediction model
  • prediction algorithm
  • prediction accuracy
  • machine learning
  • search engine
  • probabilistic model
  • prediction error