AUTHOR=Xiong Feng , Yu Mingao , Xu Honggui , Zhong Zhenmin , Li Zhenwei , Guo Yuhan , Zhang Tianyuan , Zeng Zhixuan , Jin Feng , He Xun TITLE=Discovery of TIGIT inhibitors based on DEL and machine learning JOURNAL=Frontiers in Chemistry VOLUME=10 YEAR=2022 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.982539 DOI=10.3389/fchem.2022.982539 ISSN=2296-2646 ABSTRACT=
Drug discovery has entered a new period of vigorous development with advanced technologies such as DNA-encoded library (DEL) and artificial intelligence (AI). The previous DEL-AI combination has been successfully applied in the drug discovery of classical kinase and receptor targets mainly based on the known scaffold. So far, there is no report of the DEL-AI combination on inhibitors targeting protein-protein interaction, including those undruggable targets with few or unknown active scaffolds. Here, we applied DEL technology on the T cell immunoglobulin and ITIM domain (TIGIT) target, resulting in the unique hit compound