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Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.
Jozica Dolenc
Sereina Riniker
Roberto Gaspari
Xavier Daura
Wilfred F. van Gunsteren
Published in:
J. Comput. Aided Mol. Des. (2011)
Keyphrases
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free energy
drug discovery
belief propagation
fixed point
competitive learning
neural network
pairwise
hidden markov models
upper bound
machine learning
computer vision
mutual information
posterior distribution