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Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations.
Levente M. Mihalovits
György G. Ferenczy
György M. Keserü
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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free energy
belief propagation
upper bound
fixed point
posterior distribution
competitive learning
approximate inference
pairwise
higher order
graphical models
message passing
similarity measure
sample size
energy minimization