Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy.
Farzad MolaniSimon WebbArt E. ChoPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- free energy
- predicting protein
- drug design
- protein protein
- belief propagation
- virtual screening
- drug discovery
- upper bound
- competitive learning
- posterior distribution
- approximate inference
- high throughput
- protein protein interactions
- secondary structure
- protein structure
- fixed point
- text mining
- amino acids
- protein sequences
- lower bound