通过动态超图形对比学习预测多关系药物基因相互作用
Wen Tao1, Yuansheng Liu1, Xuan Lin2,3
1College of Computer Science and Electronic Engineering, Hunan University, Changsha, 410082 Hunan, China.
Briefings in bioinformatics
|October 21, 2023
概括
这项研究引入了一种新的动态超图对比学习 (DGCL) 框架,用于药物基因相互作用的预测. 通过捕捉本地和全球关系,DGCL提高了预测准确度,特别是稀疏的数据.
科学领域:
- 计算生物学 计算生物学
- 生物信息学是一种生物信息学.
- 药物发现 药物发现 药物发现
背景情况:
- 药物基因相互作用预测对于药物发现任务至关重要,例如重新定位和发现.
- 现有的方法往往侧重于结合相互作用,并与药物发现中常见的稀疏,杂的数据作斗争.
- 图形神经网络表现有希望,但在训练数据不足的情况下,性能下降.
研究的目的:
- 提出一个新的动态超图对比学习 (DGCL) 框架,以解决药物基因相互作用预测中的数据稀疏性和噪声问题.
- 有效地模拟药物和基因之间的本地和全球关系,以提高预测准确度.
主要方法:
- 利用图形卷积来提取药物和基因之间的明确局部关系.
- 采用动态超图结构学习和超图信息传递作为全球信息聚合.
- 集成了一个自我增强的对比学习组件来改进超图结构并增强药物/基因表示.
主要成果:
- 在三个数据集中,DGCL的表现优于八种最先进的方法.
- 在DGIdb数据集上实现了显著的7.6%的性能改进.
- 在缓解与数据稀疏性和过度平滑相关的问题方面表现出强大.
结论:
- 拟议的DGCL框架有效地捕捉了复杂的药物-基因关系,克服了现有方法的局限性.
- 在实际的,数据稀缺的场景中,DGCL为药物基因相互作用预测提供了一个强大的解决方案.
- 这种方法推进了计算药物发现,通过从有限的相互作用数据中实现更准确的预测.
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