四川师范大学学报（自然科学版）2025，Vol.48Issue(6)：723-738,16.DOI:10.3969/j.issn.1001-8395.2025.06.002
人工智能在药物设计领域的应用进展综述
Application of Artificial Intelligence in Drug Design:A Review
摘要
Abstract
Artificial intelligence has demonstrated tremendous potential in drug design,significantly reducing R&D costs and shortening development cycles.In recent years,with the rapid advancement of deep learning technologies,AI models such as graph neural networks,variational autoencoders,and diffusion models have witnessed explosive growth in drug design applications.This paper systematically reviews the evolution of molecular representation methods and the core principles of foundational AI models,with a particular focus on innovative variants and their applications in drug design over the past five years.The study primarily addresses four critical areas:property prediction of drug molecule,drug-target affinity prediction,drug-target interaction prediction,and generation and optimization of drug molecule.By providing an in-depth analysis of these cutting-edge technologies,this paper aims to offer valu-able theoretical insights and technical guidance for drug R&D professionals,fostering deeper integration between AI and drug design.关键词
人工智能/药物设计/分子性质预测/药物-靶点亲和力/药物-靶点相互作用/分子生成/分子优化Key words
artificial intelligence/drug design/molecular property prediction/drug-target affinity/drug-target interaction/mo-lecular generation/molecular optimization分类
信息技术与安全科学引用本文复制引用
罗明星,吕美荟,李灵芳,赵黎明..人工智能在药物设计领域的应用进展综述[J].四川师范大学学报（自然科学版）,2025,48(6):723-738,16.基金项目
国家自然科学基金(62172341和12204386) （62172341和12204386）
