Poojhashri Jayagopal

Rule-based labels versus experimental endpoints: A systematic assessment of generalisation in QSAR models for ADMET prediction using fruit phytochemicals.

Computational ADMET assessment is now a cornerstone of early drug discovery, yet QSAR classifiers are sometimes trained on physicochemical rule-derived labels rather than measured biological data. This practice raises a fundamental question: do strong internal performance statistics actually reflect predictive accuracy...