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QSPR ensemble modelling of the 1: 1 and 1: 2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: relationships between stability constants.

Vitaly P. Solov'evAlexandre VarnekAslan Yu. Tsivadze
Published in: J. Comput. Aided Mol. Des. (2014)
Keyphrases
  • neural network
  • ensemble methods
  • ensemble learning
  • training set
  • benchmark datasets
  • base classifiers
  • data sets
  • machine learning
  • bayesian networks
  • spatial relationships
  • random forest
  • multiple classifiers
  • drug design