人工智能在基于配体和受体结构的药物筛选中的应用进展  

Progress on the application of artificial intelligence technology in ligand-based and receptor structure-based drug screening

作　　者：刘润哲 宋俊科 刘艾林 杜冠华 LIU Run-zhe;SONG Jun-ke;LIU Ai-lin;DU Guan-hua(National Center for Pharmaceutical Screening,Beijing Key Lab of Drug Target Identification and Drug Screening,Institute of Materia Medica,Chinese Academy of Medical Sciences and Peking Union Medical College,Beijing 100050,China)

机构地区：[1]中国医学科学院、北京协和医学院药物研究所,国家药物筛选中心,北京市药物靶点研究和新药筛选重点实验室,北京100050

出　　处：《药学学报》2021年第8期2136-2145,共10页Acta Pharmaceutica Sinica

基　　金：国家重大新药创制科技重大专项(2018ZX09711001-012);中国医学科学院医学与健康科技创新工程(2020-I2M-1-003).

摘　　要：人工智能技术在药物筛选中的应用日益广泛。本文介绍了人工智能技术的特点,着重从机器学习尤其是深度学习角度,按照基于配体和受体结构两个方面,总结了人工智能技术在药物筛选中的应用和进展,以及如何应用人工智能从这两个方面进行药物设计。本文也讨论了人工智能技术在药物虚拟筛选领域的主要局限性和挑战,对其发展前景作以展望。Artificial intelligence technology is being widely applied in drug screening.This paper introduces the characteristics of artificial intelligence,and summarizes the application and progress of artificial intelligence technology especially deep learning in drug screening,from ligand-based and receptor structure-based aspects.This paper also introduces how to apply artificial intelligence to drug design from these two aspects.Finally,we discuss the main limitations,challenges,and prospects of artificial intelligence technology in the field of drug screening.

关 键 词：人工智能 虚拟筛选 计算机辅助药物设计 药理学 

分 类 号：R966[医药卫生—药理学]