DOCKSTRING
260k ligands docked to 58 targets with AutoDock Vina; reproducible docking benchmark.
Composite
81.3
Experimental validation
Retrospective
Stages
Hit ID
Modalities
small-molecule
Task types
docking
Size
ligands: 260,155
targets: 58
targets: 58
License
MIT
First release
2022-02
Last updated
2024-07
Official site
Leaderboard
→ leaderboard
Dataset
→ dataset
Code / GitHub
HuggingFace
→ HF
Paper
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design · García-Ortegón M, Simm GNC, Tripp AJ, et al. · 2022 · paper · doi:10.1021/acs.jcim.1c01334 · 240 citations
Flags
none
Experts
Groups
Hosted by
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Related benchmarks
Rubric (7-criterion)
rigor
5
coverage
4
maintenance
3
adoption
4
quality
4
accessibility
5
industry_relevance
3
Notes
Vina scores are a proxy; not a replacement for wet assays.