Application of Advanced Artificial Intelligence Technology in New Drug Discovery

In recent years, the discovery of new drugs driven by advanced artificial intelligence ( AI) has attracted much attention. Advanced artificial intelligence algorithms ( machine learning and deep learning) have been gradually applied in various scenarios of new drug discovery, such as representation learning task (molecular descriptor), prediction task ( drug target binding affinity prediction, crystal structure prediction and molecular basic properties prediction) and generation task ( molecular conformation generation and drug molecular generation). This technology can significantly reduce the cost and time of new drug development, improve the efficiency of drug development, and reduce the costs and risks associated with preclinical and clinical trials. This review summarizes the application of advanced artificial intelligence technology in new drug discovery in recent years, to help understand the research progress and future development trend in this field, and to facilitate the discovery of innovative drugs.