Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations.
Domingo González-RuizHolger GohlkePublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- chemical compounds
- protein structure
- ligand docking
- nuclear magnetic resonance
- nmr spectra
- drug discovery
- virtual screening
- chemical reactions
- tandem mass spectrometry
- molecular biology
- protein sequences
- chemical reaction
- protein backbone
- structural features
- protein structure prediction
- amino acids
- protein function
- graph kernels
- qualitative and quantitative
- highly accurate
- drug design
- predicting protein
- contact map
- amino acid sequences
- social networks
- mass spectrometry
- graph databases
- random forest