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Decoding the Allosteric Paradox: A Dual Framework Integrating AI Cofolding Models with Landscape-Guided Interpretable AI Framework of Ligand-Protein Binding

2026-02-26

Abstract excerpt

Artificial intelligence (AI) has transformed prediction of protein structure and biomolecular interactions, yet modeling of allosteric regulation remains a persistent and unresolved challenge. We develop a dual explainable AI framework that systematically interrogates AI Co-Folding models AlphaFold3, Protenix, Boltz-2, Chai-1, and DynamicBind on rigorously stratified datasets of orthosteric and allosteric ligand-p...

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Literature Corpus work: 1964d424-7cf0-58c6-9bf8-6b73d90c9779
DOI: 10.64898/2026.02.24.707829

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