Multiview contrastive autoencoder-transformer approach for protein-protein interface representation: Unveiling biological and functional insights

Protein-protein interactions (PPIs) play pivotal roles in various biological processes, orchestrating cellular functions essential for life. The interfaces where these interactions occur serve as focal points for understanding the mechanisms underlying disease pathways. Accurate representation of these interfaces is crucial for deciphering their biological significance and designing therapeutic interventions. This thesis introduces a novel approach for representing protein-protein interfaces using a graph-based multiview contrastive autoencoder combined with a transformer, which learns representations from a large dataset. Comprehensive evaluations demonstrate the method's effectiveness in capturing the structural and functional characteristics of protein-protein interfaces. The learned representations are applied to tasks such as biological relevance prediction, biological vs. crystal classification, and Gene Ontology term prediction, showcasing their versatility and utility in understanding PPIs. By integrating explainable AI techniques, key features contributing to model predictions are identified, enhancing the interpretability of the results. A detailed case study illustrates the practical application of these methods, highlighting their potential to provide actionable insights for biological research and drug discovery. Overall, this thesis advances the understanding of protein-protein interactions by providing interpretable representations that capture the complex structural and functional characteristics of interfaces, thereby facilitating biomedical studies and therapeutic developments.