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我国人工智能辅助药物设计方法与应用研究进展

Advances in research on methods and applications of AI-based drug design in China

  • 摘要: 人工智能技术,特别是近年迅速发展的大语言模型与生成式人工智能,正深刻重塑创新药物研发的技术体系。本文系统梳理了我国科研人员近年来(2022−2025)在人工智能辅助药物设计领域取得的代表性成果,涵盖靶标发现、虚拟筛选、分子生成、性质预测、合成规划及数据库建设等多个关键环节,展现了我国在人工智能赋能药物研发的核心技术突破与应用落地方面的快速进展。

     

    Abstract: Artificial intelligence technologies, particularly large language models and generative artificial intelligence, which have advanced rapidly in recent years, are profoundly reshaping the technological landscape of innovative drug discovery and development. This article systematically reviews representative achievements made by Chinese researchers in AI-assisted drug design from 2022 to 2025. These advances cover multiple key stages, including target discovery, virtual screening, molecular generation, drug property prediction, synthetic route planning, and database construction. The review highlights China’s rapid progress in achieving core technological breakthroughs and translating artificial intelligence technologies into practical applications in drug discovery and development.

     

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