通过多任务图学习挖掘蛋白结构信息,提升相互作用预测精度
Extracting Inter-Protein Interactions Via Multitasking Graph Structure Learning
- 分两阶段建模:残基重建与互作预测,利用图注意力捕捉内部结构
- 在多个数据划分下超越现有最优方法,显著提升预测性能
- 适合蛋白质互作研究、药物设计等生物信息学方向的科研人员
识别蛋白质-蛋白质相互作用(PPI)对深入理解细胞内多种生物过程至关重要,并在药物开发和疾病治疗中具有重要指导意义。当前大多数PPI预测方法主要关注蛋白质序列,忽视了蛋白质内部结构的关键作用。本文提出一种新型PPI预测方法MgslaPPI,采用图注意力机制挖掘蛋白质结构信息,并通过多任务学习策略增强蛋白质编码器的表达能力。具体地,将端到端的PPI预测过程分为两个阶段:氨基酸残基重建(A2RR)和蛋白质互作预测(PIP)。在A2RR阶段,使用基于图注意力的残基重建方法探索蛋白质内部关系与特征;在PIP阶段,除基础互作预测任务外,引入两个辅助任务:蛋白质特征重建(PFR)和掩码互作预测(MIP)。PFR任务旨在重建PIP阶段的蛋白质表示,而MIP任务则使用部分掩码的蛋白质特征进行预测,两者协同促使MgslaPPI捕获更多有用信息。实验结果表明,MgslaPPI在多种数据划分方案下均显著优于现有最先进方法。
原文摘要 · Abstract (English)
Identifying protein-protein interactions (PPI) is crucial for gaining in-depth insights into numerous biological processes within cells and holds significant guiding value in areas such as drug development and disease treatment. Currently, most PPI prediction methods focus primarily on the study of protein sequences, neglecting the critical role of the internal structure of proteins. This paper proposes a novel PPI prediction method named MgslaPPI, which utilizes graph attention to mine protein structural information and enhances the expressive power of the protein encoder through multitask learning strategy. Specifically, we decompose the end-to-end PPI prediction process into two stages: amino acid residue reconstruction (A2RR) and protein interaction prediction (PIP). In the A2RR stage, we employ a graph attention-based residue reconstruction method to explore the internal relationships and features of proteins. In the PIP stage, in addition to the basic interaction prediction task, we introduce two auxiliary tasks, i.e., protein feature reconstruction (PFR) and masked interaction prediction (MIP). The PFR task aims to reconstruct the representation of proteins in the PIP stage, while the MIP task uses partially masked protein features for PPI prediction, with both working in concert to prompt MgslaPPI to capture more useful information. Experimental results demonstrate that MgslaPPI significantly outperforms existing state-of-the-art methods under various data partitioning schemes.
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