CYP-SENSE: Hybrid q-RASAR Predictive Model and Curated Dataset for CYP3A4 Inhibition

This record provides the champion LightGBM (LGBM) model and curated training data for predicting CYP3A4 inhibition (pIC50). The model utilizes a Hybrid q-RASAR approach, incorporating 30 physicochemical descriptors and 3 structural similarity motifs (Sim_max, Sim_avg, and Act_neighbor). The ZIP archive includes the curated 4,232-compound CSV, the serialized .joblib model, and detailed performance/reliability logs.