20 validated targets on DEKOIS2. ~10,000+ lig/sec scoring. 32 calibrated profiles across 7 target classes. No training data. No empirical fitting.
*Benchmarked on NVIDIA RTX 3090 24GB
A complete molecular docking platform built on physics first principles. No empirical training. No external dependencies.
Physics-first scoring engine with 14 calibrated energy terms. Lattice-derived dispersion, H-bond geometry, and Coulomb electrostatics.
Native molecular docking on FCC lattice grids. Genetic algorithm search with physics-based pose scoring. No external tools needed.
Automated receptor preparation. Clean PDB, assign protonation, define binding site, generate lattice grid. Ready to dock in minutes.
Automatic scoring profile generation. Blended priors from validated reference profiles — no active/decoy data required.
Validated scoring profiles across 7 target classes. Each benchmarked on DEKOIS2 with holdout validation and overfit gates.
Runs entirely in-browser via WebGPU compute shaders. No installation, no server queue. Score thousands of molecules in seconds.
Benchmarked on DEKOIS 2.0 with property-matched decoys. All AUCs are holdout-validated.
| Target | Family | Method | Validated AUC |
|---|---|---|---|
| ACE | Metalloprotease | E2E | 0.983 |
| HMGR | Reductase | Rescore | 0.980 |
| HIVRT | RT | Rescore | 0.944 |
| NA | Glycosidase | Rescore | 0.942 |
| PPARG | Nuclear Receptor | Rescore | 0.934 |
| EGFR | Kinase | E2E | 0.933 |
| P38A | Kinase | E2E | 0.894 |
| ACHE | Enzyme | E2E | 0.880 |
| UROK | Serine Protease | E2E | 0.872 |
| MDM2 | PPI | E2E | 0.855 |
| COMT | Transferase | E2E | 0.840 |
| ADRB2 | GPCR | Rescore | 0.834 |
From first-principles physics to GPU-accelerated scoring in four steps.
Physical constants from geometric first principles. Lattice-derived C6 dispersion coefficients — no fitting, no training.
14 calibrated energy terms: dispersion, repulsion, Coulomb, H-bonds, pi-stacking, burial penalties, and more.
32 validated weight vectors, each optimized and holdout-validated for a specific target. 7 target classes covered.
GPU-accelerated scoring via compute shaders. Score thousands of molecules per second, directly in the browser.
Common docking failures addressed by physics-first design.
Physics-derived scoring grounded in calibrated sterics and electrostatics. No parameters trained on binding data. No decoy bias.
Docking-calibrated sR softening derived from potential matching, not AUC optimization. Reduces clash artifacts while preserving pose discrimination.
32 per-target scoring profiles across 7 target classes. Each validated on DEKOIS2 with holdout AUC and overfit gates.
Full platform access. No credit card required.