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Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

Yvonne WestermaierSergio Ruiz-CarmonaIsabelle TheretFrançoise Perron-SierraGuillaume PoissonnetCatherine DacquetJean A. BoutinPierre DucrotXavier Barril
Published in: J. Comput. Aided Mol. Des. (2017)
Keyphrases
  • free energy
  • upper bound
  • belief propagation
  • competitive learning
  • approximate inference
  • fixed point
  • posterior distribution
  • neural network
  • image segmentation
  • lower bound
  • parameter estimation