一种基于等级的注意力负采样方法用于药物重新定位,使用邻近互动融合
IEEE journal of biomedical and health informatics
|July 15, 2025
概括
这项研究引入了HA-NegS,这是一种通过改进负采样来预测药物疾病关联的新型模型. HA-NegS增强了药物重新定位和治疗策略的开发.
科学领域:
- 计算生物学是一种计算生物学.
- 药理学 药理学是指药理学的学科.
- 生物信息学是一种生物信息学.
背景情况:
- 准确的药物疾病关联 (DDA) 预测对于药物重新定位和开发新疗法至关重要.
- 现有的DDA预测方法受到先前知识不足和简单的负采样策略的限制.
- 这些局限性阻碍了精确捕捉复杂的药物疾病关系.
研究的目的:
- 提出一种新型模型,基于等级注意力机制的负采样 (HA-NegS),以提高潜在的DDAs的预测.
- 为了提高DDA预测中负样本选择的可靠性.
- 通过图形对比学习来完善药物和疾病的表示.
主要方法:
- HA-NegS计算药物-疾病相似性,并构建异质和同质网络.
- 它融合了图形卷积网络 (GCN) 和图形注意网络 (GAT) 来捕捉邻里特征.
- 使用PageRank和注意力机制的等级抽样策略可确保可靠的负样本选择.
- 图形对比学习通过使用邻近信息来改进节点表示.
主要成果:
- 与现有的基线方法相比,HA-NegS在用于DDA预测的基准数据集上表现优越.
- 对阿尔茨海默氏症和帕金森病的案例研究展示了HA-NegS在识别新型治疗应用方面的潜力.
- 该模型有效地捕捉了复杂的药物疾病关系,并完善了节点表示.
结论:
- 在预测药物疾病关联方面,HA-NegS提供了显著的进步.
- 提出的等级注意力机制和图形对比学习提高了预测的准确性和可靠性.
- 这种方法有望加速药物发现和重新定位努力.
相关概念视频
Drug-Receptor Interaction: Antagonist
3.5K
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...
3.5K
Quantitative Aspects of Drug-Receptor Interaction
1.2K
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...
1.2K
Structure-Activity Relationships and Drug Design
1.1K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
1.1K
Drug-Receptor Interactions
6.0K
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....
6.0K
Drug-Receptor Interaction: Agonist
2.8K
Agonists are drugs that interact with specific receptors in the body to produce a biological response. When an agonist binds to a receptor, it activates or enhances the receptor's function, leading to physiological effects. The interaction between agonist drugs and receptors is crucial for their therapeutic action in various medical treatments.
Agonists can bind to receptors in different ways. Some agonists bind directly to the receptor's active site, mimicking the endogenous...
Agonists can bind to receptors in different ways. Some agonists bind directly to the receptor's active site, mimicking the endogenous...
2.8K
Combined Effects of Drugs: Antagonism
9.3K
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...
9.3K


