180+ validated targets across DUD-E and DEKOIS2. IsoScreen universal scorer — zero per-target parameters. 0.92 mean AUC on property-matched decoys. No black-box AI. Every weight traces to a physics term.
*AMR docking, up to 600+ lig/sec on RTX-series GPUs. Scoring: 10,000+ lig/sec. † DEKOIS2 mean AUC, 84 targets, property-matched decoys.
A complete molecular docking platform built on physics first principles. Target-specific calibration of interpretable energy terms. No external dependencies.
Zero per-target parameters. 24 physics archetypes that automatically match each pocket's binding regime. Physics-only scoring. Works on any target without calibration.
Build a custom 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.
GPU-accelerated pose search with AMR, GA, and FFT engines. Evaluates thousands of poses per ligand to find the optimal geometric placement. AMR recommended for IsoScreen compatibility.
Automated receptor preparation. Clean PDB, assign protonation, define binding site, generate lattice grid. Ready to dock in minutes.
GPU-accelerated rescoring of pre-docked poses. 14 physics-derived energy terms. Per-target profiles with cross-validated AUC. Batch scoring for hit lists.
With labeled active/decoy data, the optimizer finds the right physics feature weights for your target. Automated cross-validation and AUC reporting.
Validated on two independent benchmarks with property-matched decoys. Zero per-target parameters.
Why two benchmarks? DUD-E is the industry standard â every tool reports on it. DEKOIS2 uses property-matched decoys that defeat statistical shortcuts, testing whether your scorer understands real binding physics. IsoScreen scores 0.75 on DUD-E and 0.92 on DEKOIS2 with zero per-target parameters.
Per-target calibrated profiles shown below. IsoScreen universal scorer achieves 0.92 mean AUC across all 84 DEKOIS2 targets with zero per-target parameters.
| Target | Family | Engine | Method | Validated AUC |
|---|---|---|---|---|
| ACE | Metalloprotease | FFT | E2E | 0.983 |
| HMGR | Reductase | FFT | Rescore | 0.980 |
| HIVRT | RT | FFT | Rescore | 0.944 |
| NA | Glycosidase | FFT | Rescore | 0.942 |
| PPARG | Nuclear Receptor | GA | Rescore | 0.934 |
| EGFR | Kinase | FFT | E2E | 0.933 |
| P38A | Kinase | AMR | E2E | 0.894 |
| ACHE | Enzyme | FFT | E2E | 0.880 |
| UROK | Serine Protease | GA | E2E | 0.872 |
| MDM2 | PPI | FFT | E2E | 0.855 |
| COMT | Transferase | FFT | E2E | 0.840 |
| ADRB2 | GPCR | AMR | Rescore | 0.834 |
From first-principles physics to GPU-accelerated scoring in four steps.
Scoring grounded in physics-derived sterics and electrostatics. No parameters trained on binding data. Every weight traces to a physical interaction term.
14 physics-derived energy terms: dispersion, repulsion, Coulomb, H-bonds, pi-stacking, burial penalties, and more.
180+ validated targets with physics-derived profiles, plus IsoScreen universal scoring for any target with zero setup.
GPU-accelerated scoring via WebGPU compute shaders. 10,000+ ligands per second on RTX-series GPUs, directly in the browser.
Zero per-target parameters. Docking strain and physics terms determine the scoring pathway automatically. Works on any target without calibration. 0.92 mean AUC on DEKOIS2.
Common docking failures addressed by physics-first design.
Physics-derived scoring grounded in first-principles sterics and electrostatics. No parameters trained on binding data. No decoy bias.
Physics-derived sR softening derived from potential matching, not AUC optimization. Reduces clash artifacts while preserving pose discrimination.
Most tools apply the same scoring function to every target. IsoScreen automatically matches one of 24 physics archetypes to each pocket's binding regime — no calibration needed. For additional precision, per-target profiles are available.
Most ML scoring functions need active/decoy labels for every new target. IsoScreen scores any target with zero calibration — docking strain and physics terms determine the scoring pathway automatically.
Full platform access during open beta. No credit card required.
Or contact us for custom terms
Dock and score molecules in your browser — no signup required. Try IsoScreen on 180+ validated targets.
Launch demo →IsoScreen validated on 180+ targets across DUD-E and DEKOIS2. Per-target AUC tables and methodology.
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