Computationally predicting binding affinity in protein-ligand complexes: free energy-based simulations and machine learning-based scoring functions.
Debby Dan WangMengxu ZhuHong YanPublished in: Briefings Bioinform. (2021)
Keyphrases
- scoring functions
- machine learning
- virtual screening
- scoring function
- protein protein
- protein complexes
- drug design
- predicting protein
- molecular dynamics
- dna binding
- computational biology
- model selection
- protein protein interactions
- ranking functions
- protein sequences
- drug discovery
- binding sites
- protein structure prediction
- amino acids
- computational approaches
- text classification
- decision trees
- protein function
- ppi networks
- computational methods
- protein structure
- text mining
- supervised learning
- information extraction
- similarity measure
- feature selection
- statistical methods
- high throughput
- sample size
- semi supervised learning
- information retrieval