Artificial intelligence facilitates drug design in the big data era

With the dramatic development of high-performance computing, the emergence of better algorithms and the accumulation of large amounts of chemical and biological data, computer-aided drug design technology is playing an increasingly prominent role in drug discovery and development with its advantages of fast speed, low cost and high efficiency. In recent years, due to the constant development of machine learning (ML) theory, artificial intelligence (AI), a powerful data mining technology has been widely used in various stages of drug design. More recently, drug design has entered the era of big data, ML methods have gradually evolved into a deep learning (DL) method with stronger generalization ability and more effective big data processing, which further promotes the combination of AI technology and computer-aided drug design technology, thus facilitating the discovery and design of new drugs. This paper mainly summarizes the application progress of AI technology in drug design process, analyses and compares its advantages over traditional methods. Finally, the challenges faced by AI technology and its application prospects in the field of drug design are also discussed.