On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations.
William M. MenzerBing XieDavid D. L. MinhPublished in: J. Comput. Chem. (2020)
Keyphrases
- free energy
- endpoints
- contact map
- drug design
- virtual screening
- drug discovery
- protein structure
- belief propagation
- upper bound
- fixed point
- approximate inference
- competitive learning
- protein structure prediction
- amino acids
- line segments
- protein sequences
- posterior distribution
- protein protein interactions
- graphical models
- high throughput
- parameter estimation
- energy minimization
- three dimensional