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Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space.

Vojtech SpiwokKatarína Hlat-GlembováIgor TvaroskaBlanka Králová
Published in: J. Chem. Inf. Model. (2012)
Keyphrases
  • free energy
  • belief propagation
  • competitive learning
  • neural network
  • feature space
  • upper bound
  • fixed point
  • computer vision
  • objective function
  • prior knowledge
  • semi supervised
  • graphical models
  • approximate inference