Drug-target interaction prediction help reduce the cost and time of drug development. However, existing research often overlooks the complexity of biological interactions. To address this issue, this paper proposes a DTI prediction model that integrates multi-dimensional biochemical features. Specifically, the model utilizes a heterogeneous graph attention network to capture the topological relationships among biological entities from diverse data, providing a deep understanding of the interactions among drugs, proteins, diseases, and side effects. A molecular attention Transformer network and a CBiNet module are used to extract the key structural features of drugs and targets. By automatically optimizing the weight distribution between drugs and targets, the model enhances the information transfer during network training, significantly improving model performance. Experimental results on real-world datasets demonstrate that the proposed model outperforms the current state-of-the-art methods in the field. Among the top 50 novel COVID-19 therapeutic drugs predicted by our model, 30 have been supported by clinical trials or scientific literature, further demonstrating the effectiveness of our proposed method in drug repurposing. Experimental data and supplementary materials are available online at: https://github.com/Eadog/MBF-DTI .

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MBF-DTI: A Fused Multi-dimensional Biochemical Feature-Based Drug Target Prediction Method Based on Heterogeneous Graph Attention Networks

  • Haixue Zhao,
  • Kui Yao,
  • Yunjiong Liu,
  • Chao Che,
  • Lin Tang

摘要

Drug-target interaction prediction help reduce the cost and time of drug development. However, existing research often overlooks the complexity of biological interactions. To address this issue, this paper proposes a DTI prediction model that integrates multi-dimensional biochemical features. Specifically, the model utilizes a heterogeneous graph attention network to capture the topological relationships among biological entities from diverse data, providing a deep understanding of the interactions among drugs, proteins, diseases, and side effects. A molecular attention Transformer network and a CBiNet module are used to extract the key structural features of drugs and targets. By automatically optimizing the weight distribution between drugs and targets, the model enhances the information transfer during network training, significantly improving model performance. Experimental results on real-world datasets demonstrate that the proposed model outperforms the current state-of-the-art methods in the field. Among the top 50 novel COVID-19 therapeutic drugs predicted by our model, 30 have been supported by clinical trials or scientific literature, further demonstrating the effectiveness of our proposed method in drug repurposing. Experimental data and supplementary materials are available online at: https://github.com/Eadog/MBF-DTI .