Abstract
Predicting the metabolic pathway classes of compounds in the human body is an important problem in drug research and development. For this purpose, we propose a Multi-Scale Graph Neural Network framework, named MSGNN. The framework includes a subgraph encoder, a feature encoder and a global feature processor, and a graph augmentation strategy is adopted. The subgraph encoder is responsible for extracting the local structural features of the compound, the feature encoder learns the characteristics of the atoms, and the global feature processor processes the information from the pre-training model and the two molecular fingerprints, while the graph augmentation strategy is to expand the train set through a scientific and reasonable method. The experiment result illustrates that the accuracy, precision, recall and F1 metrics of MSGNN reach 98.17%, 94.18%, 94.43% and 94.30%, respectively, which is superior to the similar models we have known. In addition, the ablation experiment demonstrates the indispensability of MSGNN modules.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: IEEE/ACM transactions on computational biology and bioinformatics
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
