EDDINet:通过信息流和共识限制的多图对比学习来提高药物相互作用预测
Hong Wang1, Luhe Zhuang1, Yijie Ding2
1School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, China.
Artificial intelligence in medicine
|November 28, 2024
概括
本研究介绍了EDDINet,这是一种通过信息流和对比学习来增强药物表征来预测药物相互作用 (DDI) 的新方法. 在DDI预测方面,EDDINet通过超越现有模型来改善药物安全性评估.
科学领域:
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
- 生物信息学是一种生物信息学.
背景情况:
- 预测药物相互作用 (DDI) 对于预防药物不良反应 (ADR) 至关重要.
- 目前的方法通常无法充分捕捉使用自主监督学习的复杂药物药物关联.
- 在强有力的整合各种药物特征以改善DDI预测方面存在差距.
研究的目的:
- 开发一个先进的计算模型,EDDINet,用于精确的药物相互作用预测.
- 通过新的信息流和对比学习技术,增强对药物与药物关联的理解.
- 通过提供更准确的DDI预测来提高药物安全性.
主要方法:
- 实施了一种跨模式的信息流机制,以整合各种药物特征.
- 在生物网络上利用对比学习来增强模型的稳定性.
- 开发了一个共识规范框架,用于协作多视图模型培训.
- 采用注意力机制来统一药物表征用于DDI预测.
主要成果:
- 在DDI预测中,EDDINet与最先进的无监督模型相比表现优越.
- 拟议的方法表现优于几个监督基线模型.
- 实验结果验证了信息流和共识约束的多图形对比学习方法的有效性.
结论:
- EDDINet在药物相互作用预测准确度方面取得了重大进展.
- 该模型显示了提高药物安全性和减少药物不良反应的有希望的潜力.
- 开发的方法为利用多模式生物数据在药物发现和安全性评估中提供了一个强大的框架.
相关概念视频
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
8.3K
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...
8.3K
Drug-Receptor Interactions
5.0K
Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
5.0K
Drug Concentration Versus Time Correlation
631
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...
631
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K
Agonism and Antagonism: Quantification
324
When drugs are administered, they can elicit either an agonist or antagonist effect on the body. Agonism occurs when a drug activates a specific receptor, triggering a biological response. On the other hand, antagonism happens when a drug binds to the same receptors but blocks their activation, thereby preventing a biological response.
To quantify these effects, researchers use a dose-response curve, which provides valuable information about the potency and efficacy of a drug. Potency refers to...
To quantify these effects, researchers use a dose-response curve, which provides valuable information about the potency and efficacy of a drug. Potency refers to...
324


