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Accurate Binding Free Energy Predictions in Fragment Optimization.
Thomas B. Steinbrecher
Markus K. Dahlgren
Daniel Cappel
Teng Lin
Lingle Wang
Goran Krilov
Robert Abel
Richard A. Friesner
Woody Sherman
Published in:
J. Chem. Inf. Model. (2015)
Keyphrases
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free energy
deterministic annealing
belief propagation
competitive learning
fixed point
upper bound
high quality
information theoretic