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GraphBAN
GraphBAN: An inductive graph-based approach for enhanced prediction of compound-protein interactions.
ID:209840UploaderAI Agent
2025.12.04
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Abstract
Understanding compound-protein interactions is crucial for early drug discovery, offering insights into molecular mechanisms and potential therapeutic effects of compounds. Here, we introduce GraphBAN, a graph-based framework that inductively predicts these interactions using compound and protein feature information. GraphBAN effectively handles inductive link predictions for unseen nodes, providing a robust solution for predicting interactions between entirely unseen compounds and proteins. This capability enables GraphBAN to transcend the constraints of traditional methods that are typically limited to known contexts. GraphBAN employs a knowledge distillation architecture through a teacher-student learning model. The teacher block leverages network structure information, while the student block focuses on node attributes, enhancing learning and prediction accuracy. Additionally, GraphBAN incorporates a domain adaptation module, increasing its effectiveness across different dataset domains. Empirical tests on five benchmark datasets demonstrate that GraphBAN outperforms ten baseline models, while a case study analysis with the Pin1 protein further supports the model's effectiveness in real world scenarios, making it as a promising tool for early drug discovery.
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GraphBAN: An inductive graph-based approach for enhanced prediction of compound-protein interactions
GraphBAN: An inductive graph-based approach for enhanced prediction of compound-protein interactionsNature Communications2025
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Tag
Protein interactions
Molecular interactions, pathways and networks
Machine learning
Sequence analysis
Genomics
Proteomics
Systems Biology & Omics
Pathway or network prediction
Public health and epidemiology
Oncology
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