DOCKSTRING
260k ligands docked to 58 targets with AutoDock Vina; reproducible docking benchmark.
Composite score: 81.3
Rubric (1–5 per criterion)
rigor
5/5
coverage
4/5
maintenance
3/5
adoption
4/5
quality
4/5
accessibility
5/5
industry_relevance
3/5
Metadata
Stages
Hit ID
Modalities
small-molecule
Task types
docking
License
MIT
First release
2022-02
Last updated
2024-07
Flags
none
Size & scope
- ligands: 260155
- targets: 58
Primary paper
Title
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
Authors
García-Ortegón M, Simm GNC, Tripp AJ, et al.
Year
2022
DOI / arXiv
Citations
240
Links
- Official site: https://dockstring.github.io/
- GitHub: https://github.com/dockstring/dockstring
- Leaderboard: N/A
Hosted by (initiatives)
- not hosted by any tracked initiative
Experts (primary authors / maintainers)
Groups (host labs / companies / consortia)
Related benchmarks
Notes (honest caveats)
Vina scores are a proxy; not a replacement for wet assays.