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Evaluation of protein-ligand binding free energy focused on its entropic components.
Shuntaro Chiba
Yuichi Harano
Roland Roth
Masahiro Kinoshita
Minoru Sakurai
Published in:
J. Comput. Chem. (2012)
Keyphrases
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free energy
drug design
fixed point
upper bound
belief propagation
drug discovery
clustering algorithm
bayesian networks
information theory
competitive learning
virtual screening