PAIR: protein-aptamer interaction prediction based on language models and contrastive learning framework

Jun Zhang, Zhiqiang Yan, Hao Zeng, Zexuan Zhu

Abstract: Aptamers are single-stranded DNA or RNA oligonucleotides that selectively bind to specific targets, making them valuable for drug design and diagnostic applications. Identifying the interactions between aptamers and target proteins is crucial for these applications. The systematic evolution of ligands by exponential enrichment process, traditionally used for this purpose, is challenging and time-consuming. The resulting aptamers often suffer from limitations in stability and diversity. Computational approaches have shown promise in aiding the discovery of high-performance aptamers, but existing methods are usually constrained by insufficient training data and limited generalizability. Recently, advancements in pre-training large language models have offered a new avenue to mitigate the dependency on large datasets. In this study, we propose a novel method to predict aptamer-protein interactions using large language models within a contrastive learning framework. Experimental results demonstrate that our method exhibits superior generalization and outperforms existing approaches. This method holds promise as a powerful tool for predicting aptamer-protein interactions.