CaverDock: a molecular docking-based tool to analyse ligand transport through protein tunnels and channels.
Ondrej VavraJiri FilipovicJan PlhakDavid BednarSérgio M. MarquesJan BrezovskyJan StouracLudek MatyskaJirí DamborskýPublished in: Bioinform. (2019)
Keyphrases
- virtual screening
- drug design
- drug discovery
- protein protein
- protein structure prediction
- molecular structures
- similarity searching
- protein sequences
- computational methods
- protein protein interactions
- data mining tools
- high throughput
- comparative genomics
- molecular dynamics
- binding sites
- protein function
- hiv protease
- interaction networks
- protein structure
- similarity search
- scientific data