Molecular docking
http://edamontology.org/operation_0478
Model the structure of a protein in complex with a small molecule or another macromolecule.
Synonyms: Macromolecular docking, Docking simulation
Term info
Subsets
operations, edam
Created in
beta12orEarlier
comment
This includes protein-protein interactions, protein-nucleic acid, protein-ligand binding etc. Methods might predict whether the molecules are likely to bind in vivo, their conformation when bound, the strength of the interaction, possible mutations to achieve bonding and so on.
seeAlso
https://en.wikipedia.org/wiki/Macromolecular_docking, https://en.wikipedia.org/wiki/Docking_(molecular)
Term relations
Subclass of:
- Structure analysis
- Protein function prediction
- has output some Protein complex
- has output some Protein-ligand complex