Performance of Protein-Ligand Docking with Simulated Chemical Shift Perturbations.
Tim ten BrinkClementine AguirreThomas E. ExnerIsabelle KrimmPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- ligand docking
- chemical compounds
- drug discovery
- virtual screening
- chemical reactions
- amino acids
- protein sequences
- chemical reaction
- protein structure
- mass spectrometry data
- protein structure prediction
- sequence analysis
- protein interaction data
- predicting protein
- cellular processes
- graph kernels
- protein protein interactions
- dead end
- chemical engineering
- simulation model