Abstract: In recent years, the rapid iteration of artificial intelligence (AI) technique has brought new opportunities for the high-quality development of biopharmaceutical industry. As new generation of information technology, AI will become one of the core driving forces for economic development, disease prevention, diagnosis, and treatment, as well as the R&D and application of innovative drugs and medical devices. This article has reviewed the application progress of AI in new drug R&D from five aspects:drug design, chemical synthesis, drug reuse, polypharmacology, and drug screening. The article also has introduced the successful cases, and analyzed the current challenges in the application of AI in new drug R&D.