医药导报2024，Vol.43Issue(1)：78-84,7.DOI:10.3870/j.issn.1004-0781.2024.01.013
人工智能与分子模拟在药物设计中的研究进展
Research Progress of Artificial Intelligence and Molecular Simulation in Drug Design
摘要
Abstract
With the deepening of modern drug research,traditional computer simulation can not meet the needs of future drug design experiments.As a classic technology of standard computer simulation,molecular simulation can construct and analyze complex molecular models to study the dynamic processes of molecular motion.However,the simulation results are easy to be affected by human factors.In recent years,the integration of artificial intelligence and molecular simulation has become a new method of drug design research.Artificial intelligence technology uses big data to screen out the corresponding compounds for molecular simulation and feedback on the simulation results to the artificial intelligence system to optimize the artificial neural network.The combination of artificial intelligence and molecular simulation technology improves the efficiency of drug design research,reduces the influence of human factors on simulation results,and increases the credibility of simulation results.In this review,we summarized the progress of artificial intelligence and molecular simulation technology in drug design to provide a reference for the change from computer assisted drug design(CADD)to artificial intelligence-aided drug design(AIDD)in future pharmaceutical development.关键词
分子模拟/人工智能/药物载体/药物设计Key words
Molecular simulation/Artificial intelligence/Drug carriers/Drug design分类
医药卫生引用本文复制引用
张民权,龚铭城,陈泽锴,陈振华,周良良..人工智能与分子模拟在药物设计中的研究进展[J].医药导报,2024,43(1):78-84,7.基金项目
江西省杰出青年基金资助项目(20224ACB216019) （20224ACB216019）
江西省自然科学基金青年基金资助项目(20202BABL216026) （20202BABL216026）
江西省教育厅科学技术研究项目(GJJ201134) （GJJ201134）
江西科技师范大学博士启动基金资助项目(2019BSQD015). （2019BSQD015）
