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Evaluation of protein-ligand binding free energy focused on its entropic components [J. Comp. Chem. 33, 550-560].
Shuntaro Chiba
Yuichi Harano
Roland Roth
Masahiro Kinoshita
Minoru Sakurai
Published in:
J. Comput. Chem. (2012)
Keyphrases
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free energy
belief propagation
drug design
drug discovery
neural network
fixed point
posterior distribution
prior knowledge
information theory
virtual screening