As artificial intelligence technology gradually matures, its interaction with the medical field continues to deepen. Utilizing the advantages of AI technology in natural language processing, image recognition, deep learning, and cognitive computing can assist drug experts to improve the efficiency of all aspects of new drug development. In the field of new drug development, AI is mainly used in multiple application scenarios such as target discovery, compound synthesis, compound screening, property prediction, crystal form prediction, patient recruitment, optimization of clinical trial design, and drug redirection.