论文标题

注意力:药物相互作用预测的基于暹罗注意的深度学习方法

AttentionDDI: Siamese Attention-based Deep Learning method for drug-drug interaction predictions

论文作者

Schwarz, Kyriakos, Allam, Ahmed, Gonzalez, Nicolas Andres Perez, Krauthammer, Michael

论文摘要

背景:药物 - 药物相互作用(DDIS)是指通过给药的两种或多种药物触发的过程,导致副作用超出了副作用,超出了该药物自身给药时观察到的副作用。由于可能的药物对数量,几乎不可能在实验测试所有组合并发现先前未观察到的副作用是不可能的。因此,基于机器学习的方法用于解决此问题。 方法:我们提出了一个用于DDI预测的暹罗自我发作的多模式神经网络,该预测整合了多种药物相似性测量,这些测量已从药物特征(包括药物靶标,途径和基因表达谱)的比较中得出。 Results: Our proposed DDI prediction model provides multiple advantages: 1) It is trained end-to-end, overcoming limitations of models composed of multiple separate steps, 2) it offers model explainability via an Attention mechanism for identifying salient input features and 3) it achieves similar or better prediction performance (AUPR scores ranging from 0.77 to 0.92) compared to state-of-the-art DDI models when tested on various benchmark datasets.使用独立的数据资源进一步验证了新颖的DDI预测。 结论:我们发现,暹罗多模式神经网络能够准确预测DDIS,并且通常在自然语言处理领域中使用的注意机制可以有益地用于帮助DDI模型的解释性。

Background: Drug-drug interactions (DDIs) refer to processes triggered by the administration of two or more drugs leading to side effects beyond those observed when drugs are administered by themselves. Due to the massive number of possible drug pairs, it is nearly impossible to experimentally test all combinations and discover previously unobserved side effects. Therefore, machine learning based methods are being used to address this issue. Methods: We propose a Siamese self-attention multi-modal neural network for DDI prediction that integrates multiple drug similarity measures that have been derived from a comparison of drug characteristics including drug targets, pathways and gene expression profiles. Results: Our proposed DDI prediction model provides multiple advantages: 1) It is trained end-to-end, overcoming limitations of models composed of multiple separate steps, 2) it offers model explainability via an Attention mechanism for identifying salient input features and 3) it achieves similar or better prediction performance (AUPR scores ranging from 0.77 to 0.92) compared to state-of-the-art DDI models when tested on various benchmark datasets. Novel DDI predictions are further validated using independent data resources. Conclusions: We find that a Siamese multi-modal neural network is able to accurately predict DDIs and that an Attention mechanism, typically used in the Natural Language Processing domain, can be beneficially applied to aid in DDI model explainability.

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