Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.
Julien MichelJonathan W. EssexPublished in: J. Comput. Aided Mol. Des. (2010)
Keyphrases
- free energy
- drug design
- contact map
- mhc class ii
- protein structure prediction
- fixed point
- belief propagation
- virtual screening
- pairwise
- dna binding
- drug discovery
- protein protein interactions
- approximate inference
- hiv protease
- competitive learning
- upper bound
- posterior distribution
- protein sequences
- high throughput
- binding sites
- feature selection
- amino acids
- energy minimization
- graphical models
- least squares
- image segmentation