Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations.
Zhe HuaiHuaiyu YangZhaoxi SunPublished in: J. Comput. Aided Mol. Des. (2021)
Keyphrases
- free energy
- interaction patterns
- belief propagation
- content analysis
- upper bound
- fixed point
- competitive learning
- posterior distribution
- social network analysis
- hiv protease
- social interaction
- energy minimization
- graph cuts
- information theoretic
- parameter estimation
- approximate inference
- interesting patterns
- human factors
- graphical models
- prior knowledge
- similarity measure
- machine learning