Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Jiang, DJ; Wu, ZX; Hsieh, CY; Chen, GY; Liao, B; Wang, Z; Shen, C; Cao, DS; Wu, JA; Hou, TJ
Hou, TJ (corresponding author), Zhejiang Univ, Coll Pharmaceut Sci, Innovat Inst Artificial Intelligence Med, Hangzhou 310058, Zhejiang, Peoples R China.; Wu, JA (corresponding author), Zhejiang Univ, Coll Comp Sci & Technol, Hangzhou, Peoples R China.; Cao, DS (corresponding author), Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410004, Hunan, Peoples R China.
JOURNAL OF CHEMINFORMATICS, 2021; 13 (1):