Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.
Yang YuZhe WangLingling WangSheng TianTingjun HouHuiyong SunPublished in: J. Cheminformatics (2022)
Keyphrases
- endpoints
- free energy
- protein protein
- predicting protein
- dna binding
- binding sites
- drug design
- belief propagation
- protein interaction
- protein protein interactions
- interaction networks
- high throughput
- protein sequences
- virtual screening
- drug discovery
- protein structure
- fixed point
- graphical models
- upper bound
- approximate inference
- computer vision
- protein complexes
- secondary structure
- protein function
- posterior distribution
- markov random field
- higher order
- image processing
- transcription factors
- competitive learning