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<p>Drug-drug interactions (DDIs) can result in deleterious consequences when patients take multiple medications simultaneously, emphasizing the critical need for accurate DDI prediction. Computational methods for DDI prediction have garnered recent attention. However, current approaches concentrate solely on single-view features, such as atomic-view or substructure-view features, limiting predictive capacity. The scarcity of research on interpretability studies based on multi-view features is crucial for tracing interactions. Addressing this gap, we present MI-DDI, a multi-view feature-based interpretable deep learning framework for DDI. To fully extract multi-view features, we employ a Message Passing Neural Network (MPNN) to learn atomic features from molecular graphs generated by RDkit, and transformer encoders are used to learn substructure-view embeddings from drug SMILES simultaneously. These atomic-view and substructure-view features are then amalgamated into a holistic drug embedding matrix. Subsequently, an intricately designed interaction module not only establishes a tractable path for understanding interactions but also directly informs the construction of weight matrices, enabling precise and interpretable interaction predictions. Validation on the BIOSNAP dataset and DrugBank dataset demonstrates MI-DDI’s superiority. It surpasses the current benchmarks by a substantial average of 3% on BIOSNAP and 1% on DrugBank. Additional experiments underscore the significance of atomic-view information for DDI prediction and confirm that our interaction module indeed learns more effective information for DDI prediction. The source codes are available at <a href="https://github.com/ZihuiCheng/MI-DDI">https://github.com/ZihuiCheng/MI-DDI</a>.</p> Graphical Abstract <p></p>

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A Multi-View Feature-Based Interpretable Deep Learning Framework for Drug-Drug Interaction Prediction

  • 期刊论文

  • 发表日期：

    2025年2月3日

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  • Zihui Cheng,
  • Zhaojing Wang,
  • Xianfang Tang,
  • Xinrong Hu,
  • Fei Yang,
  • Xiaoyun Yan

摘要

Drug-drug interactions (DDIs) can result in deleterious consequences when patients take multiple medications simultaneously, emphasizing the critical need for accurate DDI prediction. Computational methods for DDI prediction have garnered recent attention. However, current approaches concentrate solely on single-view features, such as atomic-view or substructure-view features, limiting predictive capacity. The scarcity of research on interpretability studies based on multi-view features is crucial for tracing interactions. Addressing this gap, we present MI-DDI, a multi-view feature-based interpretable deep learning framework for DDI. To fully extract multi-view features, we employ a Message Passing Neural Network (MPNN) to learn atomic features from molecular graphs generated by RDkit, and transformer encoders are used to learn substructure-view embeddings from drug SMILES simultaneously. These atomic-view and substructure-view features are then amalgamated into a holistic drug embedding matrix. Subsequently, an intricately designed interaction module not only establishes a tractable path for understanding interactions but also directly informs the construction of weight matrices, enabling precise and interpretable interaction predictions. Validation on the BIOSNAP dataset and DrugBank dataset demonstrates MI-DDI’s superiority. It surpasses the current benchmarks by a substantial average of 3% on BIOSNAP and 1% on DrugBank. Additional experiments underscore the significance of atomic-view information for DDI prediction and confirm that our interaction module indeed learns more effective information for DDI prediction. The source codes are available at https://github.com/ZihuiCheng/MI-DDI.

Graphical Abstract