相关实验视频

Updated: May 7, 2026

Whole-brain Segmentation and Change-point Analysis of Anatomical Brain MRI—Application in Premanifest Huntington's Disease

Whole-brain Segmentation and Change-point Analysis of Anatomical Brain MRI—Application in Premanifest Huntington's Disease

Published on: June 9, 2018

图形ATC:通过原子级图形学习来推进多层次和多标签的解剖治疗化学分类

Wengyu Zhang^1,2, Qi Tian¹, Yi Cao¹

¹Department of Computer Science, Sichuan University, Chengdu 610065, China.

Briefings in bioinformatics

|April 26, 2025

概括

这项研究引入了ATC-GRAPH,这是一个新的多层次药物分类的基准,涵盖了所有五个解剖治疗化学 (ATC) 级别. 它使用基于图形的学习来提高药物分类的准确性,以改善药物开发和研究.

科学领域:

药理学和化学信息学
药物发现和开发药物发现和开发
计算化学计算化学

背景情况:

在解剖治疗化学 (ATC) 系统中准确的药物分类对于药物开发和研究至关重要.
之前的研究只关注1级ATC标签,忽视了药物分类的多层次性质.
现有的基准已过时,缺乏最近的药物信息,这些信息被整合到世界卫生组织 (WHO) 的ATC系统中.

研究的目的:

通过开发一个全面的,多层次的分类方法来解决目前药物分类方法的局限性.
创建一个新的,更新的基准数据集 (ATC-GRAPH),涵盖所有五个ATC级别.
改进复杂药物类型的表示和分类,如聚合物,巨分子和多组分药物.

主要方法:

系统清理和增强药物数据集,整合来自KEGG,PubChem,ChEMBL,ChemSpider和ChemicalBook的数据.
开发ATC-GRAPH基准,将药物分类扩展到包括2级和所有后续级别.
基于图形的学习技术的应用,用于精确的分子结构表示和分类.

主要成果:

建立了一个新的基准,ATC-GRAPH,为多层次药物分类提供了全面的数据集.
在分类聚合物,宏分子和多组分药物方面表现出更高的准确性.
通过广泛的实验验证,在药物分类任务中取得了最先进的性能.

结论:

拟议的基于图形的学习框架在药物分类准确性和准确性方面取得了重大进展.
对于药物开发和药理学研究人员来说,ATC-GRAPH是一个有价值的,最新的资源.
基准,代码和Web服务器的开放可访问性促进了可复制性和该领域的进一步研究.

关键词:

解剖学治疗化学化学图表学习学习图表学习大分子分子是巨分子.分子结构分子结构的分子结构.多组分药物是多组分的药物.聚合物是一种聚合物.

更多相关视频

Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma

Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma

Published on: October 10, 2018

A Knowledge Graph Approach to Elucidate the Role of Organellar Pathways in Disease via Biomedical Reports

A Knowledge Graph Approach to Elucidate the Role of Organellar Pathways in Disease via Biomedical Reports

Published on: October 13, 2023

相关概念视频

Anatomical Terminology

Anatomical Terminology

Knowledge of anatomy is essential to understand human biology and medicine. Anatomists and health care professionals use standard terminology to describe the human body with more precision and no ambiguity. Anatomical terms have mostly Greek and Latin-derived roots. Because these languages are rarely used in conversation, the meaning of words remains the same. Each term is made up of a root in between the prefixes and suffixes. The root of a term often refers to an organ, tissue, or condition,...

Classification of Neurotransmitters

Classification of Neurotransmitters

Neurotransmitters play a crucial role in the communication between neurons in the autonomic nervous system. Neurons in the autonomic nervous system can be cholinergic or adrenergic depending on the neurotransmitters synthesized. Cholinergic neurons use acetylcholine as their primary neurotransmitter. This includes all the preganglionic fibers of the sympathetic and pre- and postganglionic fibers of the parasympathetic nervous systems. In addition, neurons of the somatic nervous system also use...