90% of compounds that enter Phase I - never clear it
Without waiting for a CRO report or running an internal model only available at large pharma. NovoExpert-3 returns a calibrated clearance probability with SHAP explanations - so you know which risk factors to address before committing to the clinic.
“Predict Phase I clinical clearance probability for this candidate and explain the top risk factors.”
How it works
Submit a profiled candidate
Provide a SMILES with ADMET results from upstream stages. NovoExpert-3 uses 63 features - physicochemical, CYP, toxicity, Tox21, and composite scores - all already computed by the pipeline.
Calibrated prediction with explanations
Isotonic calibration ensures the probability is reliable, not just a raw model score. SHAP feature attribution identifies the top risk factors driving the prediction.
Competence-checked
Out-of-domain predictions are flagged automatically. If the compound falls outside the model's validated domain, you get a warning - not a false confidence.
Proof
NovoExpert-3: CatBoost classifier trained on TDC Trial Outcome Prediction dataset. 11,952 compounds. AUROC 0.756 in validated domains.
63 features: physicochemical (8), CYP inhibitor/substrate (8), toxicity (12), Tox21 NR (7), Tox21 SR (5), composite scores (3) - all computed by upstream ADMET pipeline.
Isotonic calibration. SHAP feature attribution. Competence check flags out-of-domain predictions.
Know before the clinic
Calibrated clearance probability. SHAP explained. Sign up and predict your first candidate.