Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes.
Stefan BietzSascha UrbaczekBenjamin SchulzMatthias RareyPublished in: J. Cheminformatics (2014)
Keyphrases
- protein protein
- predicting protein
- protein complexes
- drug design
- subcellular localization
- virtual screening
- protein protein interactions
- protein secondary structure
- drug discovery
- protein structure
- protein sequences
- protein secondary structure prediction
- experimentally determined
- protein interaction networks
- ppi networks
- high throughput
- protein function
- protein interaction
- amino acids
- binding sites
- protein interaction data
- machine learning
- computational approaches
- initial state
- computational biology
- graph theory