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

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.