The present state and challenges of active learning in drug discovery

Active learning (AL) is an iterative feedback process that efficiently identifies valuable data within vast chemical space, even with limited labeled data. This characteristic renders it a valuable approach to tackle the ongoing challenges faced in drug discovery, such as the ever-expanding explore space and the limitations of labeled data. Consequently, AL is increasingly gaining prominence in the field of drug development. In this paper, we comprehensively review the application of AL at all stages of drug discovery, including compounds–target interaction prediction, virtual screening, molecular generation and optimization, as well as molecular properties prediction. Additionally, we discuss the challenges and prospects associated with the current applications of AL in drug discovery.