机器学习在药物化学中的演变:全面的图书识别分析
Yanhua Wang1, Tongxin Guan2, Dongyu Xu1
1Department of Computer, School of Intelligent Medicine, China Medical University, Shenyang, China.
Current neuropharmacology
|May 15, 2025
概括
药物化学中的人工智能 (AI-MC) 已经推进了药物发现和设计. 本研究分析了2001-2023年的AI-MC研究,确定了关键趋势和未来方向,如大型语言模型.
科学领域:
- 药用化学 医学化学
- 人工智能的人工智能
- 计算化学计算化学
背景情况:
- 人工智能 (AI) 是药物化学 (MC) 的组成部分,推动了定量结构-活性关系 (QSAR) 模型,虚拟查和药物发现的进步.
- 这项研究提供了对2001年至2023年间发表的AI-MC研究的综合图书统计和内容分析.
研究的目的:
- 为了描述AI-MC研究的景观.
- 确定医药化学中人工智能应用的当前热点和未来趋势.
- 提供AI-MC文献的动态概述.
主要方法:
- 采用了混合研究策略,将内容分析和文献计量方法结合起来.
- 数据分析使用了R中的文献计量包,以及CiteSpace V和VOSviewer软件.
- 追溯分析涵盖了2001年至2023年的AI-MC文献.
主要成果:
- 中国和美国是AI-MC出版物的领先国家,中国科学院是主要的贡献机构.
- 确定的主要研究领域包括QSAR,虚拟查,药物发现和药物设计.
- 新兴的研究领域包括预测模型,分子指纹和评分功能,未来的潜力在于多式联络和大型语言模型 (LLM).
结论:
- 这项研究全面地绘制了AI-MC领域的地图,强调了它的演变和关键贡献者.
- 未来的研究预计将专注于先进的AI技术,包括LLM,用于药物发现和设计.
- 这一分析为研究人员在药物化学中导航AI的动态领域提供了宝贵的见解.
相关概念视频
The Equilibrium Binding Constant and Binding Strength
12.7K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
12.7K
Combination Therapies and Personalized Medicine
4.8K
Combining two or more treatment methods increases the life span of cancer patients while reducing damage to vital organs or tissue from the overuse of a single treatment. Combination therapy also targets different cancer-inducing pathways, thus reducing the chances of developing resistance to treatment.
The combination of the drug acetazolamide and sulforaphane is a good example of combination therapy to treat cancer. The cells in the interior of a large tumor often die due to the hypoxic and...
The combination of the drug acetazolamide and sulforaphane is a good example of combination therapy to treat cancer. The cells in the interior of a large tumor often die due to the hypoxic and...
4.8K
Structure-Activity Relationships and Drug Design
461
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...
461
Drug Discovery: Overview
7.2K
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...
7.2K
Ligand Binding Sites
12.6K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
12.6K
Evolutionary Relationships through Genome Comparisons
5.6K
Genome comparison is one of the excellent ways to interpret the evolutionary relationships between organisms. The basic principle of genome comparison is that if two species share a common feature, it is likely encoded by the DNA sequence conserved between both species. The advent of genome sequencing technologies in the late 20th century enabled scientists to understand the concept of conservation of domains between species and helped them to deduce evolutionary relationships across diverse...
5.6K


