GRL-PUL:基于图形表示学习和积极的未标记学习来预测微生物与药物之间的关联
Jinqing Liang1, Yuping Sun1, Jie Ling1
1School of Computer Science and Technology, Guangdong University of Technology, Guangzhou 510006, China. syp@gdut.edu.cn.
Molecular omics
|November 14, 2024
概括
本研究引入了一种新的计算模型,用于识别微生物药物协会 (MDA),克服传统实验的局限性,并提高潜在健康相关相互作用的预测准确性.
科学领域:
- 微生物学 微生物学
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
背景情况:
- 人体中的微生物显著影响健康,药物可以调节这些相互作用.
- 识别微生物与药物相关性 (MDA) 对于理解和管理人类健康至关重要.
- 现有的MDA计算方法由于缺乏验证的负样本而面临挑战,导致不准确的预测.
研究的目的:
- 开发一种新的计算模型,即图形表示学习和正无标记学习 (GRL-PUL),用于推断潜在的微生物药物协会 (MDA).
- 通过开发可靠的负样本查方法来解决MDA预测中虚假阴性问题的问题.
- 提高MDA计算预测的准确性和可靠性.
主要方法:
- 在微生物药物双方网络上使用加权矩阵分解和PU-bagging策略选可靠的负样本.
- 通过整合多模型属性,构建一个微生物药物异质网络.
- 使用图形注意力自动编码器,结合图形卷积网络和图形注意力网络,进行信息化的嵌入提取.
- 使用修改的随机森林分类器来最终预测MDAs.
主要成果:
- 拟议的GRL-PUL模型在三个基准数据集中与五个基线模型相比表现优异,由更高的AUC,AUPR,ACC,F1得分和MCC证明.
- 案例研究证实了GRL-PUL在预测潜伏MDA方面的能力.
- 可靠的负样本选择模块在集成到其他最先进的模型中时显著改善了预测性能.
结论:
- GRL-PUL模型提供了一种强大而准确的计算方法,用于识别潜在的微生物药物协会 (MDA).
- 开发的负样本选策略有效地减轻了虚假负面问题,提高了预测可靠性.
- 这项工作为微生物学,药理学和计算生物学研究人员提供了宝贵的工具,以发现新的MDA及其对健康的影响.
更多相关视频
相关概念视频
Drug Discovery: Overview
7.5K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
7.5K
Combined Effects of Drugs: Synergism
3.7K
Synergism is a useful mechanism where combining two or more drugs is more effective than each constituent used alone. Such combinations are also called supra-additive interactions. The drugs collectively enhance the final therapeutic effect by acting on different targets. Another advantage is that the low dose of each constituent drug is sufficient to achieve the desired effect. This helps reduce the duration of therapy and lower the adverse effects of these drugs.
Such synergistic combinations...
Such synergistic combinations...
3.7K
Microorganisms in Medicine and Therapeutics
1
Microorganisms play a fundamental role in vaccine development, gene therapy, and therapeutic production. Their biological properties are harnessed to advance medicine and public health. Beyond immunization, microorganisms contribute to gut health, antibiotic synthesis, and genetic disease treatment.Live Attenuated and Inactivated VaccinesLive attenuated vaccines, such as the measles, mumps, and rubella (MMR) vaccine, utilize weakened forms of pathogens to closely resemble natural infections.
1
Protein Networks
3.9K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
3.9K


