Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations.
Vinícius BonattoAnwar ShamimFernanda dos R. RochoAndrei LeitãoF. Javier LuqueJerônimo LameiraCarlos A. MontanariPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- free energy
- belief propagation
- competitive learning
- fixed point
- pairwise
- posterior distribution
- hiv protease
- upper bound
- markov chain
- approximate inference
- generalized belief propagation
- computer vision
- neural network
- sufficient conditions
- unsupervised learning
- graphical models
- image sequences
- image segmentation
- machine learning