Beta
Beta
ToxScreen provides a REST API for calibrated hERG (human Ether-à-go-go-Related Gene) cardiotoxicity prediction. Submit a SMILES, get a calibrated probability — not a raw classifier score — with an explicit abstention signal when your chemistry falls outside the applicability domain.
Start Free — 3 Screenings →hERG blockade is the single most common cause of drug withdrawal and clinical failure. A pre-screen before medicinal chemistry commits to synthesis flags problem chemotypes in seconds — not weeks.
Most hERG predictors return uncalibrated scores that over-estimate confidence on novel chemistry. ToxScreen applies isotonic calibration and Tanimoto-based applicability-domain abstention. On independent novel-chemistry holdout, calibrated AUROC goes from 0.71 to 0.84 with an ECE drop from 0.32 to 0.08.
• Single-compound and batch endpoints (SMILES in, scores out)\n• Calibrated probability (0–1) with Wilson confidence intervals\n• Applicability-domain badge: IN DOMAIN / BORDERLINE / OUT (ABSTAIN)\n• Deterministic — same SMILES, same score, every call\n• CPU-only, ~1–7 seconds per compound\n• Python SDK, CLI, cURL — no install required for the API
Try 3 free screenings — no credit card. Then $49/mo for 10 screenings or $149/mo for 50. Enterprise unlimited at $999/mo. All plans include the full calibrated CTI panel (hERG + CYP3A4/2D6/2C9).