QuickDock
QuickDock lets you dock a compound against a validated drug target in seconds. Paste a SMILES string, pick a target, click Dock. No receptor preparation needed.
Overview
| Property | Value |
|---|---|
| Input | SMILES string or drawn structure |
| Speed | ~10–60 seconds per compound |
| Pose search | Full GA docking with auto-policy |
| Output | Dock score, PQS badge, physics breakdown |
| GPU | Client-side WebGPU (Zero-Trace) or server-side |
Step by Step
1. Enter Your Compound
Paste a SMILES string in the input field. Examples:
| Compound | SMILES |
|---|---|
| Aspirin | CC(=O)Oc1ccccc1C(=O)O |
| Caffeine | Cn1c(=O)c2c(ncn2C)n(C)c1=O |
| Captopril | CC(CS)C(=O)N1CCCC1C(=O)O |
| Imatinib | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
Don't have a SMILES? Click the pencil icon to open the molecular sketcher and draw your structure.
:::tip You can get SMILES from PubChem: search by compound name, then copy the "Canonical SMILES" from the structure card. :::
2. Select a Target
Pick from the dropdown. Each target shows:
- Name and family (e.g., ACE - Metalloprotease)
- Tier badge (Platinum / Gold / Silver / Internal) - higher tier = more reliable scoring
- Pocket annotation - key binding site features detected
Targets with Platinum or Gold tier are most reliable for lead discovery decisions.
3. Choose Mode
| Mode | Speed | When to Use |
|---|---|---|
| Standard | ~10 seconds | Quick screening, first-pass evaluation |
| Pro | ~30–60 seconds | Flexible compounds, lead optimization, important decisions |
Pro mode runs a conformer ensemble and more GA generations, finding better poses for flexible molecules. Use it for any compound you're seriously considering.
4. Choose Privacy Mode
| Mode | Where Compute Runs | Compound Leaves Device? | Persistence |
|---|---|---|---|
| Shield | Server | Yes (encrypted) | Save to Projects |
| Zero-Trace | Your browser (WebGPU) | No | Session only |
:::note Zero-Trace mode is ideal for proprietary compounds in early discovery. Your structure never leaves your device. Results are only available during the current browser session. :::
5. Read Your Results
After docking completes:
- Dock Score - the composite physics score (lower = better, e.g., -5.2 > -3.1)
- PQS Badge - Excellent/Good/Moderate/Poor/Trash based on benchmark calibration
- Physics Breakdown - which interactions drive the score (H-bonds, vdW, electrostatics)
- Next Steps buttons:
- Open in IsoPose - full analysis, 3D pose, additional settings
- Score with IsoScore - rescore with different profiles or compare tiers
- Save to Project - persist results (Shield mode only)
Tips for Better Results
- Calibrate with a known drug first - dock a reference compound for your target (available from the demo page) to understand what a "good" score looks like
- Use Pro mode for flexible compounds - long chains, multiple rotatable bonds, macrocycles
- Check the physics breakdown - if your compound scores poorly, it often reveals which interaction is failing (e.g., missing an H-bond, too much clash)
- Try Zero-Trace for proprietary IP - server never sees your structure
- Don't read too much into single scores - use QuickDock to prioritize a series; follow up on top compounds with full IsoPose analysis
Comparing to the Demo Benchmark
The Demo page shows how reference compounds rank on each target, including the score distribution for known actives vs. decoys. If your compound scores better than most known actives - congratulations, that's a strong hit signal. If it scores in the decoy range, it likely doesn't fit the pocket well.