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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.

Francesca DeflorianLaura Pérez-BenitoEelke B. LenselinkMiles CongreveHerman W. T. van VlijmenJonathan S. MasonChris de GraafGary Tresadern
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • free energy
  • upper bound
  • fixed point
  • high quality
  • belief propagation
  • posterior distribution
  • competitive learning
  • protein sequences
  • semi supervised
  • approximate inference
  • neural network
  • graph cuts
  • closed form