maze: Heterogeneous ligand unbinding along transient protein tunnels.
Jakub RydzewskiPublished in: Comput. Phys. Commun. (2020)
Keyphrases
- drug design
- virtual screening
- drug discovery
- protein protein
- steady state
- protein structure
- protein structure prediction
- high throughput
- amino acids
- protein sequences
- protein protein interactions
- predicting protein
- mass spectrometry
- computational methods
- protein folding
- subcellular localization
- protein function
- protein protein interaction networks
- chemical compounds
- contact map
- data sets
- tandem mass spectra
- similarity searching
- protein interaction
- connected components
- genetic algorithm
- machine learning