PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity.
Xiao LiuJinfeng LiuTong ZhuLujia ZhangXiao HeJohn Z. H. ZhangPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- free energy
- drug design
- virtual screening
- drug discovery
- posterior distribution
- belief propagation
- protein structure prediction
- fixed point
- upper bound
- variational bayes
- maximum likelihood
- maximum a posteriori
- least squares
- competitive learning
- protein sequences
- protein structure
- approximate inference
- amino acids
- importance sampling
- pairwise
- graphical models
- binding sites
- protein protein interactions
- mhc class ii
- high throughput
- markov random field
- probability distribution
- random sampling
- em algorithm
- gaussian distribution
- data clustering
- mutual information
- probabilistic model
- lower bound
- three dimensional
- machine learning