{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/molecular-substructure-aware-network-for-drug","title":"Molecular Substructure-Aware Network for Drug-Drug Interaction Prediction","arxiv_id":"2208.11267","date":"2022-08-24","proceeding":null,"authors":["Xinyu Zhu","Yongliang Shen","Weiming Lu"],"abstract":"Concomitant administration of drugs can cause drug-drug interactions (DDIs). Some drug combinations are beneficial, but other ones may cause negative effects which are previously unrecorded. Previous works on DDI prediction usually rely on hand-engineered domain knowledge, which is laborious to obtain. In this work, we propose a novel model, Molecular Substructure-Aware Network (MSAN), to effectively predict potential DDIs from molecular structures of drug pairs. We adopt a Transformer-like substructure extraction module to acquire a fixed number of representative vectors that are associated with various substructure patterns of the drug molecule. Then, interaction strength between the two drugs' substructures will be captured by a similarity-based interaction module. We also perform a substructure dropping augmentation before graph encoding to alleviate overfitting. Experimental results from a real-world dataset reveal that our proposed model achieves the state-of-the-art performance. We also show that the predictions of our model are highly interpretable through a case study.","url_abs":"https://arxiv.org/abs/2208.11267v2","url_pdf":"https://arxiv.org/pdf/2208.11267v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"molecular-substructure-aware-network-for-drug","repo_url":"https://github.com/Hienyriux/MSAN","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}