Multisource Attention-Mechanism-Based Encoder-Decoder Model for Predicting Drug-Drug Interaction Events

Many computational methods have been proposed to predict drug-drug interactions (DDIs), which can occur when combining drugs to treat various diseases, but most mainly utilize single-source features of drugs, which is inadequate for drug representation. To fill this gap, we propose two attention-mec...

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Veröffentlicht in:Journal of chemical information and modeling Jg. 62; H. 23; S. 6258
Hauptverfasser: Pan, Deng, Quan, Lijun, Jin, Zhi, Chen, Taoning, Wang, Xuejiao, Xie, Jingxin, Wu, Tingfang, Lyu, Qiang
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States 12.12.2022
Schlagworte:
Drug Interactions
Semantics
ISSN:1549-960X, 1549-960X
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Zusammenfassung:Many computational methods have been proposed to predict drug-drug interactions (DDIs), which can occur when combining drugs to treat various diseases, but most mainly utilize single-source features of drugs, which is inadequate for drug representation. To fill this gap, we propose two attention-mechanism-based encoder-decoder models that incorporate multisource information: one is MAEDDI, which can predict DDIs, and the other is MAEDDIE, which can make further DDI-associated event predictions for drug pairs with DDIs. To better express the drug feature, we used three encoding methods to encode the drugs, integrating the self-attention mechanism, cross-attention mechanism, and graph attention network to construct a multisource feature fusion network. Experiments showed that both MAEDDI and MAEDDIE performed better than some state-of-the-art methods in various validation attempts at different experimental tasks. The visualization analysis showed that the semantic features of drug pairs learned from our models had a good drug representation. In practice, MAEDDIE successfully screened 43 DDI events on favipiravir, an influenza antiviral drug, with a success rate of nearly 50%. Our model achieved competitive results, mainly owing to the design of sequence-based, structural, biochemical, and statistical multisource features. Moreover, different encoders constructed based on different features learn the interrelationship information between drug pairs, and the different representations of these drug pairs are incorporated to predict the target problem. All of these encoders were designed to better characterize the complex DDI relationships, allowing us to achieve high generalization in DDI and DDI-associated event predations.
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ISSN:1549-960X
1549-960X
DOI:10.1021/acs.jcim.2c01112