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Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Nicolas TielkerLukas EberleinGerhard HesslerK. Friedemann SchmidtStefan GüssregenStefan M. Kast
Published in: J. Comput. Aided Mol. Des. (2021)
Keyphrases
  • prediction accuracy
  • prediction model
  • data sets
  • prediction error
  • prediction algorithm
  • lessons learned
  • key issues
  • neural network
  • machine learning