在更高阶异质网络中进行过度多变量特征学习,用于药物疾病预测
Jiamin Li1, Jianrui Chen2, Junjie Huang3
1School of Computer Science, Shaanxi Normal University, Xi'an, China.
Artificial intelligence in medicine
|February 22, 2025
概括
药物的重新定位加速了新药的发现. 我们的H3ML方法使用异质网络中的超标学习来有效预测药物疾病关联,降低成本和时间.
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.
- 药物发现 药物发现
背景情况:
- 药物发现是昂贵的,耗时的,并且失败率很高.
- 药物重定向提供了一个具有成本效益的替代方案,但需要有效的关联预测.
- 预测药物疾病关联的实验方法缓慢且昂贵.
研究的目的:
- 开发一种高效和精确的计算方法来预测药物与疾病的关联.
- 引入H3ML (超级多变量特征,用于药物疾病预测的高阶异质网络中的学习).
主要方法:
- 从蛋白质-疾病和药物-蛋白质数据构建高阶异质网络.
- 采用多变量特征学习来生成夸张的表示.
- 增强网络功能,并利用一个超标图的注意力网络进行预测.
主要成果:
- 在多个数据集中,H3ML与最先进的方法相比,表现出更高的性能.
- 案例研究进一步证实了H3ML方法的有效性.
- 该方法成功预测了新的药物疾病关联.
结论:
- H3ML提供了一种高效和准确的计算方法,用于药物疾病关联预测.
- 这种方法可以显著减少与药物重新用途相关的时间和成本.
- 公共可用的实施方便进一步的研究和应用.
相关概念视频
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models
54
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
54
Multicompartment Models: Overview
79
Multicompartment models are mathematical constructs that depict how drugs are distributed and eliminated within the body. They segment the body into several compartments, symbolizing various physiological or anatomical areas connected through drug transfer processes such as absorption, metabolism, distribution, and elimination.
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
79
Analysis of Population Pharmacokinetic Data
216
Analysis of population pharmacokinetic data involves studying the behavior of drugs within diverse populations to understand their pharmacokinetic parameters. Traditional pharmacokinetic methods typically involve collecting samples from a few individuals and estimating these parameters. While these methods are commonly used, they have limitations in capturing the variability in drug response among individuals or heterogeneous populations. Population pharmacokinetics is employed to address these...
216
Pharmacokinetic Models: Overview
545
Pharmacokinetic models utilize mathematical analysis to achieve a detailed quantitative understanding of a drug's life cycle within the body. They are instrumental in simulating a drug's pharmacokinetic parameters, predicting drug concentrations over time, optimizing dosage regimens, linking concentrations with pharmacologic activity, and estimating potential toxicity.
There are three primary types of models: empirical, compartment, and physiological. Empirical models, with minimal...
There are three primary types of models: empirical, compartment, and physiological. Empirical models, with minimal...
545
Nonlinear Pharmacokinetics: Overview
249
Nonlinear or dose-dependent pharmacokinetics is a phenomenon that occurs when the pharmacokinetic parameters of certain drugs deviate from linear pharmacokinetics at higher doses. These drugs do not follow the expected first-order kinetics, where the rate of drug elimination is directly proportional to the drug concentration. Instead, they exhibit a nonlinear relationship, which can be attributed to several factors.
Nonlinearity can arise due to the saturation of plasma protein-binding or...
Nonlinearity can arise due to the saturation of plasma protein-binding or...
249
Factors Influencing Drug Absorption: Disease States and Pharmacology
405
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,...
405


