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The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors.
Mitsugu Araki
Narutoshi Kamiya
Miwa Sato
Masahiko Nakatsui
Takatsugu Hirokawa
Yasushi Okuno
Published in:
J. Chem. Inf. Model. (2016)
Keyphrases
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free energy
hiv protease
belief propagation
coarse grained
approximate inference
upper bound
fixed point
parameter estimation
competitive learning
graphical models
posterior distribution
protein protein interactions
linear support vector machines
image sequences
lower bound
markov random field