Retro Drug Design: From Target Properties to Molecular Structures
Yuhong Wang, Sam Michael, Shyh‐Ming Yang, Ruili Huang, Kennie Cruz-Gutierrez, Yaqing Zhang, Jinghua Zhao, Menghang Xia, Paul Shinn, Hongmao Sun
This paper introduces retro drug design (RDD), an AI method to generate novel small molecule drugs with desired properties, and demonstrates its ability to produce compounds with biological activity and BBB permeability.
Journal of Chemical Information and Modeling · Jun 2, 2022Peer-reviewedBioinformatics