With the improvement of people's living standards and the increasing emphasis on health, new and higher demands are also placed on the medical industry. The diagnosis and treatment methods combining artificial intelligence and medicine are bound to receive more and more attention and promotion. At present, drug design is stepping into the era of artificial intelligence, and academia and industry are actively applying artificial intelligence technology to all aspects of drug research and development, including drug screening, molecular characterization, drug activity and druggability optimization, chemical reaction design, etc. Relying on the big data information of millions of patients, the artificial intelligence system can quickly and accurately mine and screen out suitable drugs. Through computer simulations, artificial intelligence can make predictions about drug activity, safety, and side effects, and find the best drug that matches the disease. This technology will shorten the drug development cycle, reduce the cost of new drugs and improve the success rate of new drug development.