Graph neural networks for automated de novo drug design

doi:10.1016/j.drudis.2021.02.011

	Graph neural networks for automated de novo drug design
	Xiong, Jiacheng 1,2; Xiong, Zhaoping 1,3,4; Chen, Kaixian 1,2; Jiang, Hualiang 1,2; Zheng, Mingyue 1,2
刊名	DRUG DISCOVERY TODAY
	2021-06-01
卷号	26 期号:6 页码:1382-1393
ISSN号	1359-6446
DOI	10.1016/j.drudis.2021.02.011
通讯作者	Jiang, Hualiang(hljiang@simm.ac.cn) ; Zheng, Mingyue(myzheng@simm.ac.cn)
英文摘要	The goal of de novo drug design is to create novel chemical entities with desired biological activities and pharmacokinetics (PK) properties. Over recent years, with the development of artificial intelligence (AI) technologies, data-driven methods have rapidly gained in popularity in this field. Among them, graph neural networks (GNNs), a type of neural network directly operating on the graph structure data, have received extensive attention. In this review, we introduce the applications of GNNs in de novo drug design from three aspects: molecule scoring, molecule generation and optimization, and synthesis planning. Furthermore, we also discuss the current challenges and future directions of GNNs in de novo drug design.
资助项目	National Natural Science Foundation of China[81773634] ; National Science & Technology Major Project 'Key New Drug Creation and Manufacturing Program', China[2018ZX09711002] ; 'Personalized Medicines-Molecular Signaturebased Drug Discovery and Development', Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12050201]
WOS关键词	RECEPTOR STRUCTURE ; TRANSFORMER ; DISCOVERY ; INDUSTRY ; MODEL ; END
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000664035500007
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/296865]
专题	中国科学院上海药物研究所
通讯作者	Jiang, Hualiang; Zheng, Mingyue
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China 2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 3.ShanghaiTech Univ, Shanghai Inst Adv Immunochem Studies, Shanghai 200031, Peoples R China 4.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Xiong, Jiacheng,Xiong, Zhaoping,Chen, Kaixian,et al. Graph neural networks for automated de novo drug design[J]. DRUG DISCOVERY TODAY,2021,26(6):1382-1393.
APA	Xiong, Jiacheng,Xiong, Zhaoping,Chen, Kaixian,Jiang, Hualiang,&Zheng, Mingyue.(2021).Graph neural networks for automated de novo drug design.DRUG DISCOVERY TODAY,26(6),1382-1393.
MLA	Xiong, Jiacheng,et al."Graph neural networks for automated de novo drug design".DRUG DISCOVERY TODAY 26.6(2021):1382-1393.