大数据2025，Vol.11Issue(2)：55-72,18.DOI:10.11959/j.issn.2096-0271.2025030
基于生成式AI的药物重定位研究
Research on drug repositioning based on generative AI
摘要
Abstract
In view of the problem of fixed drug indication prediction quantity and inability to fully reveal potential indication of drug in current drug repositioning research,this article proposes a generative AI drug repositioning model GenDrugShifter,which consists of a graph attention neural network and a transformer decoder module.The model uses the drug molecular structure represented in the InChI format as input,learns the potential relationship between the drug active molecular structure and indication through self-supervision,and outputs the indication of the drug using autoregressive methods.The results of the Western medicine repositioning experiment show that GenDrugShifter is superior to the other four advanced drug repositioning methods in terms of predictive performance.The GenDrugShifter model can more comprehensively reveal the potential indication of drug,with superior performance and reliability.The validation of clinical data further proves its effectiveness in practical applications.关键词
生成式AI/药物重定位/大语言模型/人工智能/药物发现Key words
generative AI/drug repositioning/large language model/artificial intelligence/drug discovery分类
计算机与自动化引用本文复制引用
龚后武,金敏..基于生成式AI的药物重定位研究[J].大数据,2025,11(2):55-72,18.基金项目
湖南省自然科学基金项目(No.2025JJ50343) （No.2025JJ50343）
国家重点研发计划项目(No.2023YFC3503404) The Natural Sciences Foundation of Hunan Province(No.2025JJ50343) （No.2023YFC3503404）
The National Key Research and Development Program of China(No.2023YFC3503404) （No.2023YFC3503404）
