人工智能药物发现工具和分析技术：有助于研究中药配伍的新方法

Pharmacological Research - Modern Chinese Medicine Pub Date : 2024-12-17 DOI:10.1016/j.prmcm.2024.100566

Qiwu Jiang , Suhan Yang , Shan He , Fei Li

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引用次数: 0

摘要

中药配伍具有减毒增效的潜力，是中药临床应用的重要指导。近年来，人工智能（AI）药物发现工具的发展为分析中药的多种化学成分提供了新的方法，从而节省了实验的时间和精力。方法在Web of Science、谷歌Scholar、PubMed、Elsevier等文献数据库中检索关键词“Traditional Chinese Medicine”和“Artificial Intelligence”、“Traditional Chinese Medicine”和“drug compatibility”。我们审查了100多篇文章，在将选择范围缩小到专注于相容性的研究后，对所选的研究进行了仔细的分析，以总结本综述的最新进展。结果介绍了人工智能药物发现工具，包括虚拟筛选、靶点预测、ADMET预测和数据挖掘，以及它们在中药配伍研究中的作用。研究结果进一步为人工智能在中药配伍预测、中药配伍机制、中药配伍比例优化等方面的应用提供了见解。中医使用整体方剂，包括多种成分、靶点和途径来治疗疾病，但对这些方剂的科学解释有限。人工智能通过预测组合、机制和优化比例来辅助中医研究，从而提高效率并降低成本。然而，人工智能的预测可能并不一定准确，传统的专业知识对于验证仍然至关重要。未来人工智能在中医领域的应用需要改进工具以及人工智能和中医研究人员之间的合作。

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AI drug discovery tools and analysis technology: New methods aid in studying the compatibility of Traditional Chinese Medicine

Introduction

The compatibility of Traditional Chinese Medicine (TCM) holds the potential for reducing toxicity and enhancing efficacy, serving as a crucial guide for the clinical application of TCM. In recent years, the development of artificial intelligence (AI) drug discovery tools has introduced novel approaches for analyzing the multichemical components of TCM, thereby saving time and efforts in experiments.

Methods

The keywords "Traditional Chinese Medicine" and "Artificial Intelligence", "Traditional Chinese Medicine" and "drug compatibility" were searched across various literature databases, including Web of Science, Google Scholar, PubMed, and Elsevier. Over 100 articles were reviewed, and after narrowing the selection to those focused on compatibility, the chosen studies were carefully analyzed to summarize the latest developments for this review.

Results

The review introduce AI drug discovery tools, including virtual screening, target prediction, ADMET prediction, and data mining, along with their roles in studying TCM compatibility. The results further provide insights of AI's application in TCM combination prediction, TCM compatibility mechanisms, and optimization of TCM compatibility ratio within the TCM compatibility research field.

Discussion

Traditional Chinese Medicine uses holistic formulas involving multiple components, targets, and pathways for disease treatment, but scientific explanations of these formulas are limited. AI aids TCM research by predicting combinations, mechanisms, and optimizing ratios, which improves efficiency and reducing costs. However, AI predictions may not be definitely accurate, and traditional expertise is still essential for validation. Future applications of AI in TCM require improved tools and collaboration between AI and TCM researchers.

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来源期刊

Pharmacological Research - Modern Chinese Medicine

CiteScore

1.60

自引率

0.00%

发文量