Open access
Sep 2026
Multiscale Explainable Machine Learning Reveals Descriptor-Invariant Molecular Determinants of Small-Molecule PD-1/PD-L1 Inhibition.
Molecular Mechanics/Poisson-Boltzmann Surface Area calculations indicated that binding is predominantly driven by van der Waals interactions and hydrophobic stabilization, providing mechanistic insight and design guidance for next-generation PD-L1 inhibitors.
Abdul Manan, S. Ilyas
· ACS Medicinal Chemistry Lett... · 0 citations