Exploring Novel Biologically-Relevant Chemical Space Through Artificial Intelligence: The NCATS ASPIRE Program

Katharine K. Duncan, Dobrila D. Rudnicki, Christopher P. Austin, Danilo A. Tagle
2020 Frontiers in Robotics and AI  
In recent years, artificial intelligence (AI)/machine learning (ML; a subset of AI) have become increasingly important to the biomedical research community. These technologies, coupled to big data and cheminformatics, have tremendous potential to improve the design of novel therapeutics and to provide safe and effective drugs to patients. A National Center for Advancing Translational Sciences (NCATS) program called A Specialized Platform for Innovative Research Exploration (ASPIRE) leverages
more » ... ances in AI/ML, automated synthetic chemistry, and high-throughput biology, and seeks to enable translation and drug development by catalyzing exploration of biologically active chemical space. Here we discuss the opportunities and challenges surrounding the application of AI/ML to the exploration of novel biologically relevant chemical space as part of ASPIRE.
doi:10.3389/frobt.2019.00143 pmid:33501158 pmcid:PMC7805902 fatcat:bqlltix7z5hjzddrekggt5ro6i