IsoScreen
IsoScreen - Physics-First Molecular Scoring
Dock, score, and screen with zero fitted parameters. Three tools, one physics engine.
IsoPose
Dock your ligands. GPU-accelerated AMR docking generates poses directly in your browser at hundreds of ligands per second. No server queue, no installation.
Start Docking →IsoScore
Score your poses. 14 ab initio physics terms evaluate every pose from pocket geometry alone. No fitted parameters, fully interpretable.
Score Poses →IsoScreen
Screen your library. Universal scoring combines physics terms using geometric routing laws to discriminate actives from inactives. 0.916 mean AUC across 178 validated targets.
Run Screening →Quick Start
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Benchmark Summary
0.897
DUD-E mean AUC, 87 targets
0.942
DEKOIS2 mean AUC, 76 targets
0.890
LIT-PCBA mean AUC, 15 held-out targets
0.916
Combined mean AUC, 178 targets