基于图形的等级负采样对比学习方法用于药物-疾病关联预测
IEEE journal of biomedical and health informatics
|January 31, 2024
概括
这项研究介绍了HSGCLRDA,这是一种用于预测药物疾病关联 (RDA) 的新型模型. 它通过使用等级负采样和异质网络来改进现有方法,以获得更准确的预测和药物重新定位.
科学领域:
- 计算生物学是一种计算生物学.
- 生物信息学是一种生物信息学.
- 网络医学 网络医学
背景情况:
- 预测药物疾病关联 (RDA) 对于开发新疗法和重新定位现有药物至关重要.
- 目前用于RDA预测的方法受到依赖稀疏域知识和简单的负采样策略的限制.
- 这些局限性阻碍了准确识别潜在的药物疾病关系.
研究的目的:
- 开发一种先进的计算模型,用于预测潜在的药物疾病关联 (RDA).
- 克服现有方法在处理负采样和利用复杂的生物网络方面的局限性.
- 提高药物重新定位策略的准确性和可靠性.
主要方法:
- 开发了一种基于负采样的新型分层图形对比模型 (HSGCLRDA).
- HSGCLRDA将药物,疾病和蛋白质的相似性整合到一个异构的药物-疾病-蛋白质网络中.
- 该模型使用PageRank的等级结构采样来获得可靠的负样本,并使用图形卷积网络 (GCN) 进行特征提取的元路径聚合.
主要成果:
- 与基准数据集的现有基线方法相比,HSGCLRDA在预测RDA方面表现优越.
- 该模型有效地通过全球和本地特征图表捕捉了药物和疾病之间的全面相互作用.
- 案例研究突出了HSGCLRDA在识别现有药物的新潜在疾病关联方面的实际实用性.
结论:
- HSGCLRDA在预测药物疾病关联方面取得了重大进展,克服了先前方法的关键局限性.
- 该模型能够生成可靠的负样本并利用异质网络信息,从而提高预测准确度.
- 通过识别新的治疗机会,HSGCLRDA对药物发现和重新定位具有实际意义.
相关概念视频
Drug Concentration Versus Time Correlation
775
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...
775
Genome-wide Association Studies-GWAS
13.4K
Genome-wide association studies or GWAS are used to identify whether common SNPs are associated with certain diseases. Suppose specific SNPs are more frequently observed in individuals with a particular disease than those without the disease. In that case, those SNPs are said to be associated with the disease. Chi-square analysis is performed to check the probability of the allele likely to be associated with the disease.
GWAS does not require the identification of the target gene involved in...
GWAS does not require the identification of the target gene involved in...
13.4K
Drug Discovery: Overview
7.9K
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...
7.9K
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
Factors Influencing Drug Absorption: Disease States and Pharmacology
516
Multiple disease states can significantly influence the oral drug absorption process by affecting blood flow and the functionality of the gastrointestinal (GI) system. Various GI diseases, including conditions that alter GI motility, such as diarrhea, decreased acid secretions (achlorhydria), and infections, have been associated with reduced drug absorption.
Substances such as alcohol and specific drugs, including antineoplastics, can also negatively impact drug absorption. For instance,...
Substances such as alcohol and specific drugs, including antineoplastics, can also negatively impact drug absorption. For instance,...
516
Drug Dependence
1.0K
Medications are typically administered to achieve therapeutic effects. Some drugs can modify an individual's mood and perception, frequently resulting in various enjoyable experiences. However, this can result in drug dependency, a condition marked by continuous drug use despite potential negative consequences. Drug dependency primarily falls into two categories: psychological and physical dependence. Psychological dependence occurs when the pleasurable feelings induced by the drug...
1.0K


