使用药物相互作用来测量药物相似性
Ji Lv1,2, Guixia Liu1,2, Yuan Ju3
1College of Computer Science and Technology Jilin University Changchun China.
Quantitative biology (Beijing, China)
|February 12, 2026
概括
这项研究引入了一种基于网络结构的新型药物相似性测量方法,用于预测药物相互作用和识别化合物功能. 这种方法通过改善药物相互作用预测来增强抗菌素耐药性策略.
科学领域:
- 计算生物学 计算生物学
- 药理学 药理学是指药理学的学科.
- 网络科学 网络科学
背景情况:
- 抗微生物耐药性需要创新的治疗策略,包括组合疗法.
- 预测药物相互作用 (DDI) 对于有效的组合治疗至关重要.
- 现有的DDI预测模型通常依赖于药物的化学结构或作用机制 (MoA).
研究的目的:
- 提出一种基于药物相互作用 (DDI) 网络结构的新型药物相似性测量方法.
- 探索该措施在无监督和半监督学习中用于DDI预测和功能注释的应用.
- 评估拟议方法的性能与现有方法相比.
主要方法:
- 开发了一种药物相似性测量方法,利用DDI网络的拓学.
- 将相似度测量与无监督学习 (集群) 进行药物分组和MoA推断.
- 在半监督学习框架中利用相似性测量来构建用于预测未知的DDI的亲和关系矩阵.
主要成果:
- 无监督学习揭示了基于相互作用模式的类似MOA的药物分组.
- 半监督学习证明了相似度测量在预测未知的DDI方面的有效性.
- 拟议的基于网络的相似性测量方法在DDI预测任务中表现优于现有方法.
结论:
- 基于网络结构的拟议药物相似性测量是有效和实用的.
- 这一措施在与聚类结合时,便于对含有未知MoA的化合物进行功能注释.
- 当与半监督图形学习集成时,它可以准确预测未知的DDI.
相关概念视频
Drug toxicity: Drug–Drug Interaction
1
Drug–drug interactions can precipitate toxicity through multiple mechanisms. Absorption interactions alter how drugs enter the body, exemplified when ranitidine increases the absorption of basic drugs, while cholestyramine decreases the levels of propranolol. Protein binding interactions occur when drugs share the same binding sites on plasma proteins. Drugs like aspirin and warfarin, when bound in excess, can lead to increased free drug concentrations, enhancing the potential for...
1
Pharmacokinetics: Drug–Drug Interactions
465
Drug interactions occur when the pharmacological effect of one drug is altered by another substance, either enhancing or diminishing its activity. The drug whose activity is altered is known as the object drug, and the substance causing the alteration is called the agent drug or the precipitant. The net effects of these interactions are mostly undesirable, leading to decreased effectiveness or increased adverse effects. In rare cases, interactions can be beneficial, such as the enhanced...
465
Factors Affecting Protein-Drug Binding: Drug Interactions
617
Drug interactions are a critical aspect of pharmacology and can occur when two or more drugs compete for the same binding site. This competition can result in one drug displacing another, altering the effect of the displaced drug. Drug interactions are complex processes that rely heavily on how much of the displacer drug is present and how strongly it can bind to the same sites as the displaced drug.
Displacement interactions can have varying outcomes, ranging from toxicity to virtually...
Displacement interactions can have varying outcomes, ranging from toxicity to virtually...
617
Pharmacokinetics: Drug–Food and Drug–Viral Interactions
262
A drug interaction occurs when the concurrent use of another drug, food, or an external substance alters the pharmacological activity of a drug. This interaction can modify the action of the original drug, affecting its effectiveness and safety.Drug–food interactions are significant as they impact drug absorption, metabolism, and excretion. For example, grapefruit juice is a well-known disruptor of drug metabolism. It inhibits the cytochrome P450 3A4 enzyme, crucial for the metabolism of...
262
Drug-Receptor Interactions
7.6K
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....
7.6K
Factors Affecting Renal Clearance: Drug Distribution and Drug Interactions
547
Renal clearance plays a pivotal role in drug elimination from the body and can be influenced by drug distribution and interactions. Understanding these factors is crucial in pharmacology as they impact the effectiveness and duration of drug therapy.
One important factor is the relationship between renal clearance and the apparent volume of distribution. Renal clearance tends to be inversely proportional to the apparent volume of distribution. Drugs with an extensive distribution volume or those...
One important factor is the relationship between renal clearance and the apparent volume of distribution. Renal clearance tends to be inversely proportional to the apparent volume of distribution. Drugs with an extensive distribution volume or those...
547


