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Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors.

Yasmin Shamsudin KhanHugo Gutiérrez-de-TeránLars BoukhartaJohan Åqvist
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • free energy
  • hidden markov models
  • computer vision
  • dynamic programming
  • regression model
  • image matching
  • belief propagation