Recent progress and future challenges in structure-based protein-protein interaction prediction.

Abstract

Protein-protein interactions (PPIs) play a fundamental role in cellular processes, and understanding these interactions is crucial for advances in both basic biological science and biomedical applications. This review presents an overview of recent progress in computational methods for modeling protein complexes and predicting PPIs based on 3D structures, focusing on the transformative role of artificial intelligence-based approaches. We further discuss the expanding biomedical applications of PPI research, including the elucidation of disease mechanisms, drug discovery, and therapeutic design. Despite these advances, significant challenges remain in predicting host-pathogen interactions, interactions between intrinsically disordered regions (IDRs), and interactions related to immune responses. These challenges are worthwhile for future explorations and represent the frontier of research in this field.