CLMT:用变压器预测微生物与药物关联的图形对比学习模型
Liqi Xiao1, Junlong Wu1, Liu Fan1
1College of Computer Science and Technology, Hengyang Normal University, Hengyang, China.
Frontiers in genetics
|March 27, 2025
概括
这项研究介绍了CLMT,这是一种用于预测微生物与药物关联的新型模型. CLMT使用图形转换器和对比学习来提高准确性,特别是在稀疏的数据中.
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:
- 准确的微生物药物协会预测对于药物开发和疾病诊断至关重要.
- 现有的方法在建模复杂的非线性关系和远程依赖性方面面临挑战.
- 在微生物和药物之间区分微妙的相似之处仍然是一个重要的障碍.
研究的目的:
- 开发一种先进的微生物药物协会预测模型.
- 解决目前捕获复杂相互作用和稀疏数据的方法的局限性.
- 提高微生物与药物相关性预测的准确性和通用性.
主要方法:
- 集成图形变压器网络与注意力机制的CLMT模型.
- 图形对比学习的应用与节点扰动和边缘掉落用于数据增强.
- 优化使用对比损失来学习强大的和可概括的嵌入.
主要成果:
- 在微生物与药物相关性预测方面,CLMT显著优于现有的方法.
- 在MDAD,aBiofilm和药物病毒数据集上展示了最先进的性能.
- 与之前的最佳模型相比,分别实现了4.3%,3.5%和2.8%的精度改进.
结论:
- CLMT有效地减轻了数据稀疏性,并捕获了非线性微生物与药物相互作用.
- 该模型的架构增强了模拟高阶依赖和远程关联的能力.
- 在药物开发和诊断方面,CLMT对现实世界的生物医学应用具有重大前景.
相关概念视频
Drug Biotransformation: Overview
2.3K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
2.3K
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
Combined Effects of Drugs: Antagonism
8.2K
The combined effects of drugs can result in various interactions, of which an important type is antagonism. Antagonism is a mechanism where one drug inhibits or counteracts the effects of another drug. Antagonism can occur through various means, including receptor binding, allosteric modulation, functional interaction, chemical reactions, and pharmacokinetic processes.
The most common type is receptor antagonism, where one drug acts as an antagonist to block the effects of another drug by...
The most common type is receptor antagonism, where one drug acts as an antagonist to block the effects of another drug by...
8.2K
Drug Concentration Versus Time Correlation
561
The plasma drug concentration-time curve is a crucial tool in pharmacokinetics, representing the drug's concentration in plasma at different time intervals post-administration. This curve illustrates the drug's journey from absorption into the systemic circulation, distribution to body tissues, and eventual elimination through excretion or biotransformation.
Two pivotal parameters are the minimum effective concentration (MEC) and the minimum toxic concentration (MTC). The MEC is the...
Two pivotal parameters are the minimum effective concentration (MEC) and the minimum toxic concentration (MTC). The MEC is the...
561


