Toxicity Predictions
Multi-endpoint QSAR assessment with Tanimoto applicability-domain gating. Probabilities above each endpoint's calibrated threshold are flagged as positive.
SHAP Feature Attribution
TreeSHAP values show each feature's influence on the model output — directional, not mechanistic. Features are ECFP4 Morgan-fingerprint bits and RDKit descriptors.
Metabolite Screening
SyGMa rule-based prediction of Phase I (oxidation, hydrolysis) and Phase II (conjugation) biotransformation products, ranked by occurrence probability.
Pharmacogenomic Safety Index
PSI across CYP2D6, CYP2C9 and CYP2C19 phenotype bins (PM / IM / EM / UM) per CPIC guidance. Higher risk where metabolizer status alters exposure.
Full Compound Report
Integrated safety profile combining toxicity predictions, interpretability, metabolism and pharmacogenomics.