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Abdul Manan

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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 · 0 citations

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