相关实验视频
Updated: Jul 13, 2025

12:08
Diagonal Method to Measure Synergy Among Any Number of Drugs
Published on: June 21, 2018
18.6K
MM-GANN-DDI:用于预测药物相互作用事件的多模态图形不可知的神经网络
Junning Feng1, Yong Liang2, Tianwei Yu3
1Faculty of Innovation Engineering, Macau University of Science and Technology, 999078, Macao Special Administrative Region of China; School of Data Science, The Chinese University of Hong Kong-Shenzhen, Shenzhen, 518055, China.
Computers in biology and medicine
|October 11, 2023
概括
这项研究介绍了MM-GANN-DDI,这是一种用于预测药物相互作用 (DDI) 的新型多模式图形不可知神经网络. 该模型有效地识别了潜在的不良药物事件,提高了复杂疾病治疗的安全性.
科学领域:
- 计算化学和生物信息学
- 药理学和药物发现
- 医疗保健中的人工智能
背景情况:
- 针对复杂疾病的个性化医疗往往涉及多药学,增加了不良药物相互作用 (DDI) 的风险.
- 现有的计算DDI预测方法面临着数据可用性和预测新药相互作用的挑战.
- 准确的DDI预测对于患者安全和有效的治疗策略至关重要.
研究的目的:
- 开发一个强大的计算模型来预测药物相互作用事件,解决当前DDI预测方法的局限性.
- 加强对现有数据集中不包括的药物的DDI类型的预测.
- 在临床实践中提高组合疗法的安全性和有效性.
主要方法:
- 拟议的MM-GANN-DDI是一个多模态图形不可知的神经网络,使用图形注意力 (GAT) 机制集成六种药物模式.
- 引入了图形不可知元训练 (GAMT),以利用DDI图形拓,并预测未见药物的相互作用.
- 采用两级优化来提高模型在模拟的可见和不可见药物场景上的概括能力.
主要成果:
- MM-GANN-DDI在DB-v1和DB-v2数据集的三个评估任务中取得了竞争性表现.
- 在预测训练数据集之外的药物DDI类型 (任务2) 中显著超过现有方法,并显著改进了AUPR.
- 与最先进和经典方法相比,证明了卓越的准确性,F1得分,精度和回忆.
- 废弃性研究证实了拟议的模型组件的有效性.
结论:
- MM-GANN-DDI为预测药物相互作用,特别是新药组合提供了一种强大而可泛化的方法.
- 该模型能够预测未见药物的相互作用,这对临床应用和发现未观察到的DDI具有重大潜力.
- 这一进步可以为更安全的多药房和改善复杂疾病管理中的患者结果做出贡献.
相关概念视频
Agonism and Antagonism: Quantification
395
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...
395
Combined Effects of Drugs: Synergism
4.0K
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...
4.0K
Drug-Receptor Interactions
5.3K
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....
5.3K
Quantitative Aspects of Drug-Receptor Interaction
1.0K
The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
1.0K
Combined Effects of Drugs: Antagonism
8.5K
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...
8.5K
Drug-Receptor Interaction: Antagonist
3.0K
An antagonist is a drug that binds strongly to a receptor without activating it. An antagonist prevents other molecules, such as neurotransmitters or hormones, from binding to the receptor and triggering a cellular response. Such interaction effectively hinders the normal physiological processes mediated by the receptor, resulting in various pharmacological effects depending on the specific receptor targeted.
Antagonists can be classified as competitive or noncompetitive based on their...
Antagonists can be classified as competitive or noncompetitive based on their...
3.0K

