Calculation of Protein-Ligand Binding Free Energy Using a Physics-Guided Neural Network.
Sahar CainAli RishehNegin ForouzeshPublished in: BIBM (2021)
Keyphrases
- free energy
- neural network
- competitive learning
- drug design
- virtual screening
- drug discovery
- protein protein
- upper bound
- protein sequences
- protein structure prediction
- self organizing maps
- fixed point
- belief propagation
- approximate inference
- protein protein interactions
- amino acids
- protein structure
- high throughput
- level set
- bayesian networks
- posterior distribution
- image matching
- sufficient conditions
- maximum likelihood