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Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method.

Solmaz AzimiSheenam KhuttanJoe Z. WuRajat Kumar PalEmilio Gallicchio
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • probabilistic model
  • pairwise
  • dynamic programming
  • similarity measure
  • em algorithm
  • post processing
  • missing values