Yanguang Liu, Hailong Yu, Xinya Duan, Xiaomin Zhang, Ting Cheng, Feng Jiang, Hao Tang, Yao Ruan, Miao Zhang, Hongyu Zhang, Qingye Zhang
MOTIVATION: It is difficult to generate new molecules with desirable bioactivity through ligand-based de novo drug design, and receptor-based de novo drug design is constrained by disease target information availability. The combination of artificial intelligence and phenotype-based de novo drug design can generate new bioactive molecules, independent from disease target information. Gene expression profiles can be used to characterize biological phenotypes. The Transformer model can be utilized to capture the associations between gene expression profiles and molecular structures due to its remarkable ability in processing contextual information...
April 17, 2024: Bioinformatics