论文标题

药物副作用的模块化多源预测药物

Modular multi-source prediction of drug side-effects with DruGNN

论文作者

Bongini, Pietro, Scarselli, Franco, Bianchini, Monica, Dimitri, Giovanna Maria, Pancino, Niccolò, Liò, Pietro

论文摘要

药物副作用(DSE)对公共卫生,护理系统成本和药物发现过程的影响很大。在发生之前预测副作用的概率是减少这种影响的基础,特别是对药物发现的影响。可以在进行临床试验之前筛选候选分子,从而减少参与者的时间,金钱和健康成本。药物副作用是由涉及许多不同实体的复杂生物学过程触发的,从药物结构到蛋白质 - 蛋白质相互作用。为了预测它们的发生,有必要整合来自异质来源的数据。在这项工作中,这种异质数据被整合到图数据集中,表达了不同实体(例如药物分子和基因)之间的关系信息。数据集的关系性质代表了药物副作用预测因子的重要新颖性。图形神经网络(GNN)被利用以预测我们数据集中的DSE,结果非常有希望。 GNN是深度学习模型,可以处理图形结构的数据,并以最小的信息丢失,并已应用于各种生物学任务。我们的实验结果证实了使用数据实体之间关系的优势,这表明了此范围中有趣的未来发展。该实验还显示了特定数据子集在确定药物与副作用之间关联方面的重要性。

Drug Side-Effects (DSEs) have a high impact on public health, care system costs, and drug discovery processes. Predicting the probability of side-effects, before their occurrence, is fundamental to reduce this impact, in particular on drug discovery. Candidate molecules could be screened before undergoing clinical trials, reducing the costs in time, money, and health of the participants. Drug side-effects are triggered by complex biological processes involving many different entities, from drug structures to protein-protein interactions. To predict their occurrence, it is necessary to integrate data from heterogeneous sources. In this work, such heterogeneous data is integrated into a graph dataset, expressively representing the relational information between different entities, such as drug molecules and genes. The relational nature of the dataset represents an important novelty for drug side-effect predictors. Graph Neural Networks (GNNs) are exploited to predict DSEs on our dataset with very promising results. GNNs are deep learning models that can process graph-structured data, with minimal information loss, and have been applied on a wide variety of biological tasks. Our experimental results confirm the advantage of using relationships between data entities, suggesting interesting future developments in this scope. The experimentation also shows the importance of specific subsets of data in determining associations between drugs and side-effects.

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