Grand Canonical Free-Energy Calculations of Protein-Ligand Binding.
Matthew ClarkSiavash MeshkatJeffrey S. WisemanPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- free energy
- drug design
- virtual screening
- protein protein
- drug discovery
- protein structure prediction
- upper bound
- belief propagation
- protein protein interactions
- protein sequences
- high throughput
- competitive learning
- protein structure
- fixed point
- posterior distribution
- approximate inference
- binding sites
- amino acids
- energy minimization
- stereo matching
- dynamic programming
- secondary structure
- neural network
- information theoretic
- post processing
- least squares