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Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.

Ludovic ChaputEdithe SelwaEddy EliséeBogdan I. Iorga
Published in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
  • free energy
  • hiv protease
  • belief propagation
  • fixed point
  • competitive learning
  • neural network
  • three dimensional
  • lower bound
  • upper bound
  • mutual information
  • graph cuts