Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes.
Sebastian RaschkaAlex J. WolfJoseph Bemister-BuffingtonLeslie A. KuhnPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- drug design
- virtual screening
- protein protein
- drug discovery
- predicting protein
- protein complexes
- protein protein interactions
- high throughput
- protein sequences
- protein structure prediction
- protein structure
- similarity searching
- computational methods
- protein functional
- knowledge discovery
- discovery process
- amino acids
- interaction networks
- steady state
- protein interaction networks
- protein function
- protein interaction
- binding sites
- amino acid sequences
- molecular biology
- molecular dynamics
- search algorithm
- molecular structures
- subcellular localization
- data mining