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Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.

Takao OtsukaNoriaki OkimotoMakoto Taiji
Published in: J. Comput. Chem. (2015)
Keyphrases
  • neural network
  • similarity measure
  • objective function
  • pairwise
  • significant improvement
  • detection method
  • high accuracy