Modern drug discovery is a long and tedious process which costs at least 10 years and 2 billion USD. How to speed up this expensive process has become one of the most essential topics in pharmaceutical industry. With the progresses in both artificial intelligence and computational biology, advancing modern drug discovery via computational pharmacy plays more and more important roles. In this talk, Dr. Yuan will talk about ultra-efficient computational drug discovery. In addition, Dr. Yuan will also talk about his successfully story on how to advance “first-in-class” drug molecules into clinical trials.