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Accurate Binding Free Energy Predictions in Fragment Optimization.

Thomas B. SteinbrecherMarkus K. DahlgrenDaniel CappelTeng LinLingle WangGoran KrilovRobert AbelRichard A. FriesnerWoody Sherman
Published in: J. Chem. Inf. Model. (2015)
Keyphrases
  • free energy
  • deterministic annealing
  • belief propagation
  • competitive learning
  • fixed point
  • upper bound
  • high quality
  • information theoretic