{"title":"基于异构多关系图卷积网络的药物副作用预测","authors":"Yike Wang, Huifang Ma, Ruoyi Zhang, Zihao Gao","doi":"10.1109/ICTAI56018.2022.00167","DOIUrl":null,"url":null,"abstract":"Numerous clinical trials have revealed that a serious consequence of polypharmacy is that patients are at high risk of adverse side effects. However, designing clinical trials to determine the frequency of side effects from polypharmacy is both time-consuming and costly. Therefore, the computer-aided prediction of drug side effects is becoming an attractive proposition. Existing methods of drug side effects prediction introduce the target protein of a drug without screening. Although this alleviates the sparsity of the original data to some extent, the blind introduction of proteins as auxiliary information allows a large amount of noisy information to be added, which degrades the model efficiency and acheive sub-opitmal predicition results. To this end, we propose a novel method called DEP-GCN (Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks). Specifically, we design two protein auxiliary pathways directly related to drugs and combine these two auxiliary pathways with a multi-relational graph of drug side effects, which both alleviate the sparsity of data and filter out noisy data. Then, to produce accurate drug representations, we distinguish the impact from different drug neighbors and introduce a query-aware attention mechanism to fine-grained determine how much messaging is delivered. Finally, in contrast to approaches limited to predicting the existence or associations of drug side effects, we output the exact frequency of drug side effects occurring via a tensor factorization decoder. Extensive experimental results demonstrate that DEP-GCN significantly outperforms all baseline methods. The further examination provides literature evidence for highly ranked predictions.","PeriodicalId":354314,"journal":{"name":"2022 IEEE 34th International Conference on Tools with Artificial Intelligence (ICTAI)","volume":"127 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks\",\"authors\":\"Yike Wang, Huifang Ma, Ruoyi Zhang, Zihao Gao\",\"doi\":\"10.1109/ICTAI56018.2022.00167\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Numerous clinical trials have revealed that a serious consequence of polypharmacy is that patients are at high risk of adverse side effects. However, designing clinical trials to determine the frequency of side effects from polypharmacy is both time-consuming and costly. Therefore, the computer-aided prediction of drug side effects is becoming an attractive proposition. Existing methods of drug side effects prediction introduce the target protein of a drug without screening. Although this alleviates the sparsity of the original data to some extent, the blind introduction of proteins as auxiliary information allows a large amount of noisy information to be added, which degrades the model efficiency and acheive sub-opitmal predicition results. To this end, we propose a novel method called DEP-GCN (Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks). Specifically, we design two protein auxiliary pathways directly related to drugs and combine these two auxiliary pathways with a multi-relational graph of drug side effects, which both alleviate the sparsity of data and filter out noisy data. Then, to produce accurate drug representations, we distinguish the impact from different drug neighbors and introduce a query-aware attention mechanism to fine-grained determine how much messaging is delivered. Finally, in contrast to approaches limited to predicting the existence or associations of drug side effects, we output the exact frequency of drug side effects occurring via a tensor factorization decoder. Extensive experimental results demonstrate that DEP-GCN significantly outperforms all baseline methods. The further examination provides literature evidence for highly ranked predictions.\",\"PeriodicalId\":354314,\"journal\":{\"name\":\"2022 IEEE 34th International Conference on Tools with Artificial Intelligence (ICTAI)\",\"volume\":\"127 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2022 IEEE 34th International Conference on Tools with Artificial Intelligence (ICTAI)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/ICTAI56018.2022.00167\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2022 IEEE 34th International Conference on Tools with Artificial Intelligence (ICTAI)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ICTAI56018.2022.00167","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
大量临床试验表明,多药的一个严重后果是患者有很高的不良副作用风险。然而,设计临床试验来确定多药副作用的频率既耗时又昂贵。因此,药物副作用的计算机辅助预测正成为一个有吸引力的命题。现有的药物副作用预测方法只引入药物的靶蛋白而不进行筛选。虽然这在一定程度上缓解了原始数据的稀疏性,但盲目引入蛋白质作为辅助信息,会增加大量的噪声信息,降低了模型效率,导致预测结果次优。为此,我们提出了一种名为deep - gcn (Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks)的新方法。具体而言,我们设计了两条与药物直接相关的蛋白质辅助通路,并将这两条辅助通路与药物副作用的多关系图结合起来,既减轻了数据的稀疏性,又滤除了噪声数据。然后,为了产生准确的药物表示,我们区分了不同药物邻居的影响,并引入了查询感知的注意机制来细粒度地确定传递了多少消息。最后,与仅限于预测药物副作用存在或关联的方法相反,我们通过张量分解解码器输出药物副作用发生的确切频率。大量的实验结果表明,deep - gcn显著优于所有基线方法。进一步的研究为高排名的预测提供了文献证据。
Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks
Numerous clinical trials have revealed that a serious consequence of polypharmacy is that patients are at high risk of adverse side effects. However, designing clinical trials to determine the frequency of side effects from polypharmacy is both time-consuming and costly. Therefore, the computer-aided prediction of drug side effects is becoming an attractive proposition. Existing methods of drug side effects prediction introduce the target protein of a drug without screening. Although this alleviates the sparsity of the original data to some extent, the blind introduction of proteins as auxiliary information allows a large amount of noisy information to be added, which degrades the model efficiency and acheive sub-opitmal predicition results. To this end, we propose a novel method called DEP-GCN (Drug Side Effects Prediction via Heterogeneous Multi-Relational Graph Convolutional Networks). Specifically, we design two protein auxiliary pathways directly related to drugs and combine these two auxiliary pathways with a multi-relational graph of drug side effects, which both alleviate the sparsity of data and filter out noisy data. Then, to produce accurate drug representations, we distinguish the impact from different drug neighbors and introduce a query-aware attention mechanism to fine-grained determine how much messaging is delivered. Finally, in contrast to approaches limited to predicting the existence or associations of drug side effects, we output the exact frequency of drug side effects occurring via a tensor factorization decoder. Extensive experimental results demonstrate that DEP-GCN significantly outperforms all baseline methods. The further examination provides literature evidence for highly ranked predictions.