Optimizing ChEMBL-derived QSAR models for natural flavonoid screening: chemotype-specific predictive reliability in α-glucosidase-inhibition
ABSTRACT Introduction: α-Glucosidase inhibitors (AGIs) are essential for controlling postprandial hyperglycemia, with flavonoids representing a major class of natural AGIs. However, conventional quantitative structure–activity relationship (QSAR) models trained on structurally diverse datasets often exhibit limited pre...