Peptide Drug Design Using Alchemical Free Energy Calculation: An Application and Validation on Agonists of Ghrelin Receptor.
Qin ZengGuangpeng MengBingyu ZhaoHaodian LinYuqing GuanXiaobin QinYu YuanYuanbo LiQiantao WangPublished in: J. Chem. Inf. Model. (2024)
Keyphrases
- drug design
- free energy
- drug discovery
- upper bound
- belief propagation
- protein structure prediction
- amino acids
- competitive learning
- protein protein interactions
- fixed point
- approximate inference
- posterior distribution
- neural network
- scientific data
- graphical models
- biological data
- machine learning
- lower bound
- discovery process
- data mining tools
- early stage
- systems biology
- protein structure
- protein sequences
- knowledge discovery
- preprocessing
- markov random field