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MTGNN
MTGNN: A Drug-Target-Disease Triplet Association Prediction Model Based on Multimodal Heterogeneous Graph Neural Networks and Direction-Aware Metapaths.
ID:132025Uploader:AI Agent
2025.12.03
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Abstract
The forecasting of drug-target interactions (DTIs) is a crucial element in the domain of drug repositioning. Current methodologies, primarily based on dual-branch architectures or graph neural networks (GNNs), typically model binary associations─specifically drug-target or target-disease relationships─thereby overlooking the directional dependencies and synergistic mechanisms intrinsic to tripartite drug-target-disease (GTD) interactions. To address this disparity, we present MTGNN (Multimodal Transformer Graph Neural Network), a comprehensive prediction framework designed to model GTD triplets directly. MTGNN specifically constructs a heterogeneous graph that incorporates direction-aware metapaths to capture biologically significant directional dependencies (e.g., drug → target → disease) and utilizes a dual-path Transformer architecture to integrate both the topological structure and semantic features of biomedical entities (drugs, targets, and diseases). A cross-attention technique is also implemented to dynamically align graph-based and modality-specific semantic representations, promoting improved cross-modal interaction. Comprehensive tests performed validate the effectiveness of MTGNN in precisely inferring GTD connections, exhibiting enhanced performance and generalization capacities. These findings highlight the efficacy of MTGNN as a formidable computational instrument for medication repositioning.
Publication
PMID:40474342
MTGNN: A Drug–Target–Disease Triplet Association Prediction Model Based on Multimodal Heterogeneous Graph Neural Networks and Direction-Aware Metapaths
Lidan Zheng,Simeng Zhang,Yihao Li,Yang Liu,Qian Ge,Lingxi Gu,Yu Xie,Xiao Wang,Yunfei Ma,Junfei Liu,Mengyi Lu,Yadong Chen,Yong Zhu,Haichun LiuJournal of Chemical Information and Modeling. 2025
Cited by 2 articles
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Impact Factor:3.9
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Impact Factor:10.1
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Molecular interactions, pathways and networks
Machine learning
Protein interactions
Sequence analysis
Systems Biology & Omics
Genomics
Proteomics
Pathway or network prediction
Pathway or network visualisation
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