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人工智能在药物发现中对制药行业进行变革的作用:资源、方法与应用

Role of Artificial Intelligence in Drug Discovery to Revolutionize the Pharmaceutical Industry: Resources, Methods and Applications.

作者信息

Singh Pranjal Kumar, Sachan Kapil, Khandelwal Vishal, Singh Sumita, Singh Smita

机构信息

Department of Pharmacy, Kalka Institute for Research and Advanced Studies, Meerut, Uttar Pradesh, India.

KIET School of Pharmacy, KIET Group of Institutions, Ghaziabad, Uttar Pradesh, India.

出版信息

Recent Pat Biotechnol. 2025;19(1):35-52. doi: 10.2174/0118722083297406240313090140.

Abstract

Traditional drug discovery methods such as wet-lab testing, validations, and synthetic techniques are time-consuming and expensive. Artificial Intelligence (AI) approaches have progressed to the point where they can have a significant impact on the drug discovery process. Using massive volumes of open data, artificial intelligence methods are revolutionizing the pharmaceutical industry. In the last few decades, many AI-based models have been developed and implemented in many areas of the drug development process. These models have been used as a supplement to conventional research to uncover superior pharmaceuticals expeditiously. AI's involvement in the pharmaceutical industry was used mostly for reverse engineering of existing patents and the invention of new synthesis pathways. Drug research and development to repurposing and productivity benefits in the pharmaceutical business through clinical trials. AI is studied in this article for its numerous potential uses. We have discussed how AI can be put to use in the pharmaceutical sector, specifically for predicting a drug's toxicity, bioactivity, and physicochemical characteristics, among other things. In this review article, we have discussed its application to a variety of problems, including drug discovery, target structure prediction, interaction prediction, and binding affinity prediction. AI for predicting drug interactions and nanomedicines were also considered.

摘要

传统的药物发现方法,如湿实验室测试、验证和合成技术,既耗时又昂贵。人工智能(AI)方法已经发展到能够对药物发现过程产生重大影响的程度。利用大量的开放数据,人工智能方法正在彻底改变制药行业。在过去几十年里,许多基于人工智能的模型已经被开发出来,并应用于药物开发过程的许多领域。这些模型已被用作传统研究的补充,以迅速发现更优质的药物。人工智能在制药行业的应用主要用于现有专利的逆向工程和新合成途径的发明。药物研发到通过临床试验在制药业务中实现重新利用和提高生产力。本文研究了人工智能的众多潜在用途。我们讨论了人工智能如何应用于制药领域,特别是用于预测药物的毒性、生物活性和物理化学特性等。在这篇综述文章中,我们讨论了它在各种问题上的应用,包括药物发现、靶点结构预测、相互作用预测和结合亲和力预测。还考虑了用于预测药物相互作用和纳米药物的人工智能。

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