Abstract: Artificial intelligence plays an important role in drug research and development. At present, the key artificial intelligence technologies such as natural language processing, machine learning, deep learning and knowledge mapping have been widely used in the whole process of new drug research. A number of enterprises around the world in the field of artificial intelligence have started their deep cooperation with the pharmaceutical industry, creating new opportunities for the development of the biomedical field. This paper introduces the application of machine learning and deep learning methods for drug development in some enterprises, and summarizes the opportunities and challenges artificial intelligence faces in its application in new drug discovery in order to provide some insightful reference for relevant scientific researchers in their adoption of artificial intelligence in the field of new drug research and development.