摘要
计算机辅助药物设计(computer-aided drug design,CADD)通过整合计算建模与人工智能技术,凭借其高效预测、精准筛选及显著经济性优势,在多肽药物研究中占据重要地位。本文系统评述了CADD在多肽结构预测、作用机制解析和人工多肽药物设计中的应用,揭示了CADD技术在提高多肽药物发现成功率、优化药物特性和降低研发成本方面的关键作用,为多肽药物研发提供了新的策略和方向,助推多肽药物的发现与研究。
Computer-aided drug design(CADD)has become a pivotal approach in the realm of peptide drug research by integrating computational modeling and artifical intelligence technologies.It offers significant advantages in terms of efficient prediction,precise screening,and cost-effectiveness.This article systematically reviews the application of CADD in peptide structure prediction,mechanism of action analysis,and synthetic peptide drug design.It highlights the crucial role of CADD in enhancing the success rate of peptide drug discovery,optimizing drug properties,and reducing research and development costs.This review provides new strategies and directions for peptide drug research and development,and promotes the discovery and study of peptide drugs.
作者
姜鸣
谢润泽
杨亮
白占涛
JIANG Ming;XIE Runze;YANG Liang;BAI Zhantao(School of Life Sciences,Yan’an University;Yan’an Polypeptide Resources Drug Engineering Technology Research Center,Yan’an 716000,China)
出处
《延安大学学报(自然科学版)》
2025年第2期63-70,共8页
Journal of Yan'an University:Natural Science Edition
基金
陕西省教育厅项目(22JC060)
陕西省科技厅项目(2023-YBSF-543,2024NC-YBXM-172)
延安大学科研项目(2023KXJ-001,2023JBZR-004)。
关键词
计算机辅助药物设计
多肽
模型预测
分子对接
分子动力学模拟
computer-aided drug design
peptide
model prediction
molecular docking
molecular dynamics simulation
