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Ask in plain language
Describe the screen you want. AptScout prepares the target and library, sets up the run and reports back step by step.
Molecular docking & virtual screening
What will you discover?
AptScout docks whole compound libraries against your targets on a single Mac, with scoring built for RNA aptamers as well as proteins. Bring a target. Bring a library. Get ranked hits.
100k+compounds an hour on Apple Silicon
~1 hrthousands of compounds against multiple targets
100,000poses explored per compound
1 Macno cluster needed to screen
Why AptScout
A docking workbench that fits on your desk.
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RNA-aware scoring
Built with aptamers in mind, not a protein tool retrofitted. Terms for phosphate contacts, base stacking and metal coordination live in the GPU grid itself.
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GPU speed, locally
Metal-accelerated screening on a MacBook or a workstation. Screening runs on your own hardware, no cluster queue.
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Tune every scoring term
Each term is a fader. Adjust weights for your chemistry and rescore without starting over.
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See the pose, see what it touches
Inspect every top pose in 3D with a residue-by-residue contact map, so you know why a hit scored well.
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Rank hits across targets
Screen one library against a panel and find the compounds that bind your target and spare the others.
How it works
From question to ranked hits in an afternoon.
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Bring a target
Load your own structure or fetch one from the PDB. RNA or protein.
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Bring a library
Natural products, fragments, an in-house collection: thousands of compounds at a time.
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Screen
Every compound is docked on the GPU, with suspect poses caught and replaced automatically.
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Rank and inspect
Interactive dashboards: score distributions, cross-target heatmaps, selectivity plots and 3D poses.
One engine
Mac to CUDA.
Start on a Mac. When a project outgrows it, the same engine runs on Linux GPU servers, so results from the laptop and the cluster line up.
Validated
Benchmarked in the open.
AptScout is tested against public riboswitch and aptamer benchmarks and standard protein decoy sets, and we are upfront about where it does and does not work well. Ask us for the technical factsheet.
- Reproduces crystal poses for well-studied riboswitches
- Separates actives from property-matched decoys
- Compared head to head with Vina-family tools
- Benchmark suite re-run as the scoring evolves
Have a target in mind?
We work with labs and companies on aptamer and small-molecule discovery. Tell us about your project.