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A comparison of molecular representations for lipophilicity quantitative structure-property relationships with results from the SAMPL6 logP Prediction Challenge.

Raymond LuiDavy GuanSlade Matthews
Published in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
  • data sets
  • three dimensional
  • qualitative and quantitative
  • prediction model
  • geometric structure
  • prediction accuracy
  • graph structure
  • neural network
  • multiscale
  • hierarchical structure
  • qualitative models
  • drug design