机器学习在创新药物研发中的应用进展  

Application Progress of Machine Learning in the Innovative Research and Development of Drugs

作　　者：周玥 张心苑 毛雪石 ZHOU Yue;ZHANG Xinyuan;MAO Xueshi(Network and Information Center,Institute of Materia Medica,Chinese Academy of Medical Sciences&Peking Union Medical College,Beijing 100050,China)

机构地区：[1]中国医学科学院药物研究所信息中心,北京100050

出　　处：《医学信息学杂志》2020年第8期25-28,47,共5页Journal of Medical Informatics

摘　　要：介绍人工智能和药物设计基本概念、主要算法、技术和实际应用,探讨机器学习在创新药物研究中的应用,从分类回归、靶蛋白结构预测、活性位点识别和结合亲和力角度,详述基于机器学习策略的虚拟筛选技术在创新药物研发中的应用和挑战,对该技术发展进行展望。The paper introduces the basic concepts,main algorithms,techniques and practical applications of Artificial Intelligence(AI)and drug design,discusses the application of Machine Learning(ML)in new drug research.It expounds the application and challenges of virtual screening technology based on ML strategy in the innovative research and development of drugs in detail from the perspectives of classification regression,target protein structure prediction,active site identification and binding affinity,and prospects the development of this technology.

关 键 词：人工智能 机器学习 药物设计 虚拟筛选 

分 类 号：R-056[医药卫生]