毒品疾病网络和药物重新利用
Austin Polanco1, Mark E J Newman1,2
1Department of Physics, University of Michigan, Ann Arbor, Michigan, United States of America.
PLoS computational biology
|October 16, 2025
概括
药物的重新定位加速了新的疾病治疗方法. 我们的新型网络分析准确地预测了可行的药物-疾病组合,显著优于以前的方法.
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.
- 网络科学 网络科学
背景情况:
- 药物再利用为开发新疾病治疗方法提供了一种成本效益高的方法.
- 数以百万计的潜在药物疾病组合存在,需要有效的方法来识别可行的候选人.
- 在形预测对于缩小药物发现的搜索空间至关重要.
研究的目的:
- 开发和分析一种新的药物网络及其相关疾病.
- 通过基于网络的链接预测来识别潜在的药物疾病组合.
- 为了评估这些预测方法的有效性.
主要方法:
- 使用数据库,NLP工具和手动策划编制了一个全面的药物疾病网络.
- 应用基于网络的链接预测算法,包括图形嵌入和网络模型拟合.
- 通过交叉验证测试验证了预测性能.
主要成果:
- 实现了高预测性能,ROC曲线下的面积 (AUC) 超过0.95.
- 证明了平均精度几乎比随机机会好一千倍.
- 确定了几种基于网络的方法,特别是图形嵌入,是非常有效的.
结论:
- 新的网络分析和链接预测方法显著改善了药物疾病关联的识别.
- 开发的方法提供了一个强大的工具,可以加速药物重定向的努力.
- 这些发现表明了计算药物发现和开发的一个有希望的方向.
更多相关视频
03:08Using Human Differentially Expressed Gene Lists to Perform Downstream Pathway Enrichment Analysis and Target Prioritization
Published on: October 3, 2025
895
07:35A Knowledge Graph Approach to Elucidate the Role of Organellar Pathways in Disease via Biomedical Reports
Published on: October 13, 2023
2.1K
相关概念视频
Drug Discovery: Overview
11.0K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
11.0K
Structure-Activity Relationships and Drug Design
1.7K
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...
1.7K
Protein Networks
4.5K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
4.5K
Principles of Drug Action
8.1K
Drugs are chemical substances that modify biological responses by interacting with macromolecular targets such as receptors, ion channels, transporters, and enzymes. Pharmacodynamics describes the course of action of drugs leading to the physiological effect at a specific site in the body.
Drugs can be agonists or antagonists. Like the endogenous ligands, agonists always bind and activate the target to produce a cellular response. Agonist binding induces a conformational change which in turn...
Drugs can be agonists or antagonists. Like the endogenous ligands, agonists always bind and activate the target to produce a cellular response. Agonist binding induces a conformational change which in turn...
8.1K
Targets for Drug Action: Overview
10.0K
Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
10.0K
Prodrugs
4.0K
Prodrugs are a class of pharmaceutical compounds that undergo a biotransformation process within the body to be converted into a pharmacologically active drug. Prodrugs are designed to improve the therapeutic properties of the parent drug, such as enhancing bioavailability, increasing stability, or reducing toxicity. The concept of prodrugs revolves around modifying the chemical structure of the original drug to make it more effective or convenient for administration.
Prodrugs help overcome...
Prodrugs help overcome...
4.0K
