Abdul Manan

Multiscale Explainable Machine Learning Reveals Descriptor-Invariant Molecular Determinants of Small-Molecule PD-1/PD-L1 Inhibition.

The PD-1/PD-L1 immune checkpoint pathway is a major target in cancer immunotherapy; however, small-molecule inhibitor development remains challenging due to the hydrophobic, structurally shallow PD-L1 interface. We developed an explainable artificial intelligence (XAI)-based QSAR framework to identify determinants gove...