China's new drug research and development has gone through the "tracking imitation stage" and "imitation innovation stage", and now it has entered the "original innovation stage". Compared with developed countries, there are serious deficiencies in the research and development of new drugs in China. Due to the lack of original theory and original technology, there is a lack of original new drugs. The convergence of life science, mathematical science, computer information science and engineering, especially the application of big data and artificial intelligence technology, will bring the third revolution of life science and new opportunities and challenges to the research and development of new drugs. Artificial intelligence can play a role in treatment target discovery, finding new adaptive targets for existing drugs, compound screening and optimization, drug toxicity safety assessment, crystal prediction, screening patients suitable for clinical trials with clinical big data and other fields.