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A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Paulius Mikulskis
Samuel Genheden
Ulf Ryde
Published in:
J. Chem. Inf. Model. (2014)
Keyphrases
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free energy
drug design
virtual screening
upper bound
belief propagation
competitive learning
approximate inference
pairwise
protein sequences
drug discovery
fixed point
machine learning
graphical models
energy minimization
protein structure
protein structure prediction