Beta
Beta
ToxScreen predicts CYP3A4, CYP2D6, and CYP2C9 inhibition liability from SMILES alone. In-distribution AUROCs: 0.95 (CYP3A4), 0.94 (CYP2D6), 0.94 (CYP2C9). Results in seconds with calibrated probabilities and explicit abstention when your chemistry falls outside the training domain.
Screen a Compound Free →Cytochrome P450 enzymes (CYP3A4, CYP2D6, CYP2C9) metabolize ~70% of marketed drugs. Inhibition leads to drug-drug interactions (DDIs), dose adjustments, or clinical failure. Regulatory guidance (FDA, EMA) increasingly expects in silico CYP assessment early in discovery.
Raw CYP classifiers return an uncalibrated probability that does not match the true likelihood on novel chemistry. ToxScreen applies isotonic calibration and publishes both the in-distribution and the honest novel-chemistry numbers — CYP novel-chemistry AUROC is ~0.47–0.54 on independent holdout, which we report transparently.
The three CYP scores feed into the Composite Toxicity Index (weighted 25%/20%/20%) alongside hERG (35%). Results are reported with five risk bands: NEGLIGIBLE (<0.20), LOW (0.20–0.35), ELEVATED (0.35–0.50), HIGH (0.50–0.65), CRITICAL (≥0.65).
Single-compound API or batch CSV upload. Python SDK, CLI, cURL. All results exportable as PDF, Excel, HTML, or JSON. Deterministic — same SMILES, same score, every call.