Transfer Learning Enhanced Graph Neural Network for Aldehyde Oxidase Metabolism Prediction and Its Experimental Application
Jiacheng Xiong, Rongrong Cui, Zhaojun Steven Li, Wei Zhang, Runze Zhang, Zunyun Fu, Xiaohong Liu, Zhenghao Li, Kaixian Chen, Mingyue Zheng
This study develops AOMP, a graph neural network for predicting AOX metabolism, outperforming benchmarks and identifying new scaffolds validated experimentally.
Acta Pharmaceutica Sinica B · Oct 20, 2023Peer-reviewedBioinformatics