Try LatticeZero
Physics-first molecular docking and screening. Zero fitted parameters. Universal scoring.
0.897 DUD-E ·
0.942 DEKOIS2 ·
0.890 LIT-PCBA ·
Real-time in browser.
By the Numbers
All computation runs in-browser via WebGPU compute shaders
Benchmarked on RTX-series consumer GPUs. No cloud, no queue. Docking speed depends on pose budget.
Live Demo - Try It Now
Run IsoPose to dock each ligand from scratch on your GPU, then choose either a Validated Profile or IsoScreen Universal v12.0. Labels are used only to report demo AUC.
Validated across every major druggable protein family
Same universal scorer. No per-target fitting. Benchmarked on full DUD-E and DEKOIS2 sets.
IsoPose
Up to 100+ lig/sec AMR docking on consumer GPUs. Native molecular docking with AMR, GA, and FFT engines. Evaluates thousands of poses per ligand to find the optimal geometric placement.
IsoScreen PRO RECOMMENDED
Universal scorer. Zero per-target parameters. Docking strain and physics terms determine the scoring pathway. Works on any target without calibration. 0.916 mean AUC across 178 targets.
IsoScore Standard
Per-target calibrated scoring via the Custom Profile strategy. Build a scoring profile tuned to your target's pocket geometry using labeled active and decoy data. Optimizes physics feature weights with automated cross-validation and holdout AUC reporting. Use when you have project data and want maximum accuracy on a specific target.
IsoGrid
FFT-accelerated docking for compatible targets. Pre-computed receptor grids enable 1.5-5x faster pose search with identical accuracy.
Validated Profiles
46+ published scoring profiles across 7 target classes. Each calibrated with cross-validation and holdout AUC. Select a validated profile for expert fast-path scoring on supported targets.
Export
Download ranked results as SDF with embedded scores, PDF reports with pose images, or raw CSV for downstream analysis.
Privacy First
All scoring runs in your browser via WebGPU compute shaders. Your structures and compounds never leave your machine. Zero cloud upload.
IsoScreen Benchmarks
Physics-first universal scoring. Same scorer across all targets. Zero fitted parameters.
| Method | DUD-E AUC | DEKOIS2 AUC | Parameters | Speed |
|---|---|---|---|---|
| IsoScreen | 0.897 | 0.942 | 0 | ~50 ms |
| Glide SP | ~0.72 | -* | Fitted | Minutes |
| Glide XP | ~0.75 | -* | Fitted | Hours |
*DEKOIS2 AUC not publicly reported by Schrödinger. DUD-E is the industry standard. DEKOIS2 uses property-matched decoys that defeat statistical shortcuts. IsoScreen uses zero fitted parameters and runs entirely in your browser via WebGPU.
↑ Try it yourself - dock and score the targets above to verify these numbers on your own GPU.
How IsoPose Works
Upload Target
Upload any receptor PDB or select a validated target
Add Ligands
Upload your SDF compound library
Dock in Browser
Run IsoPose + IsoScore entirely on your GPU
Analyze & Export
3D viewer, ranked hits, SDF/PDF/CSV export
Ready to dock your own targets?
Create a free account to access the full IsoScreen workbench with custom target upload, GPU rescoring, and batch processing.
Get Started FreeFree during open beta. Chrome 113+, Edge 113+, or Brave required (WebGPU).