Open access
Aug 2026
A‑iMPO: A Design-Time Prediction Toolbox for Blood Brain Barrier Permeation Using an Integrated and Interpretable Multiparameter Optimization Framework.
A next generation CNS-MPO framework, Aragen-iMPO, (A-iMPO) is introduced which was developed using 5,129 curated compounds through an integrated workflow combining explainable machine learning, rigorous descriptor selection, and low-dimensional discriminant mapping.
S. Phukan, Ashis Nandy, M. Ramarao
· ACS Medicinal Chemistry Lett... · 0 citations