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Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.

Edithe SelwaEddy EliséeAgustin ZavalaBogdan I. Iorga
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • free energy
  • hiv protease
  • drug discovery
  • drug design
  • upper bound
  • virtual screening
  • belief propagation
  • machine learning
  • optimal solution
  • least squares
  • distributed systems
  • maximum likelihood
  • posterior distribution