人工智能在药物靶点的筛选及验证方面的应用进展  

Application progress of artificial intelligence in the screening and identifica⁃tion of drug targets

作　　者：王超 肖辅 李妙竹 潘颖 丁晓 任峰 Zhavoronkov Alex 王亚洲 WANG Chao;XIAO Fu;LI Miaozhu;PAN Ying;DING Xiao;REN Feng;ZHAVORONKOV Alex;WANG Ya-zhou(Insilico Medicine Shanghai Ltd.,Shanghai 201203,China)

机构地区：[1]英矽智能科技(上海)有限公司,上海201203

出　　处：《中国药科大学学报》2023年第3期269-281,共13页Journal of China Pharmaceutical University

摘　　要：近年来人工智能发展迅速,随着算力的提升、算法的迭代,人工智能极大方便了生物信息、化学信息和临床数据的收集及处理,为新药研发注入了新的活力。本综述对人工智能在制药领域的发展历程及其主要算法进行了简要介绍,随后结合具体实例对人工智能在药物靶点筛选及验证方面的不同阶段进行了详细描述,包括药物靶点发现、蛋白结构预测以及苗头化合物生成与优化等。最后对人工智能平台“端到端”的一次高效应用过程进行了具体讨论。In recent years,artificial intelligence(AI)has developed rapidly,with improved computing power and algorithms,which has greatly facilitated the collection and processing of biological,chemical information and clinical data,injecting new vitality into the research and development of new drugs.In this review,we began with a brief overview of the development and the main algorithms of AI in drug discovery.Then we elaborated through several specific cases on the various scenarios of AI application,including target identification,protein structure prediction,hit generation and optimization etc.Finally,we focused on a recent example to discuss the high effi⁃ciency of"end-to-end"application of AI.

关 键 词：人工智能 靶点发现 蛋白结构预测 苗头化合物生成 端到端应用 

分 类 号：TP18[自动化与计算机技术—控制理论与控制工程] R914.2[自动化与计算机技术—控制科学与工程]