Article
Deep-learning-based de novo discovery and design of therapeutics that reverse disease-associated transcriptional phenotypes.
Cell - 30 Apr 2026
Xing Jing, Tan Mingdian, Leshchiner Dmitry, Sun Mengying, Abdelgied Mohamed, Huang Li, Paithankar Shreya, Uhl Katie, Shankar Rama, Lisabeth Erika, Aleiwi Bilal, Jager Tara, Lawson Cameron, Chen Ruoqiao, Giletto Matthew, Girgis Reda, Neubig Richard R, So Samuel, Ellsworth Edmund, Li Xiaopeng, Chua Mei-Sze, Zhou Jiayu, Chen Bin
Abstract excerpt
Identifying drugs that reverse disease-associated transcriptomic features has been widely explored for drug repurposing, but its potential for de novo drug discovery remains underexplored. Here, we present gene expression profile predictor on chemical structures (GPS), a deep-learning-based drug discovery platform, guided by transcriptomic features, that screens large compound libraries and optimizes lead...
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