DrugSpaceX: a large screenable and synthetically tractable database extending drug space

doi:10.1093/nar/gkaa920

	DrugSpaceX: a large screenable and synthetically tractable database extending drug space
	Yang, Tianbiao 1,2,3; Li, Zhaojun 4; Chen, Yingjia 2,3; Feng, Dan 2,5; Wang, Guangchao 4; Fu, Zunyun 2,6; Ding, Xiaoyu 2,3; Tan, Xiaoqin 2,3; Zhao, Jihui 2,3; Luo, Xiaomin 2,3
刊名	NUCLEIC ACIDS RESEARCH
	2021-01-08
卷号	49 期号:D1 页码:D1170-D1178
ISSN号	0305-1048
DOI	10.1093/nar/gkaa920
通讯作者	Jiang, Hualiang(hljiang@simm.ac.cn) ; Zheng, Mingyue(myzheng@sinam.ac.cn)
英文摘要	One of the most prominent topics in drug discovery is efficient exploration of the vast drug-like chemical space to find synthesizable and novel chemical structures with desired biological properties. To address this challenge, we created the DrugSpaceX (https://drugspacex.simm.ac.cn/) database based on expert-defined transformations of approved drug molecules. The current version of DrugSpaceX contains >100 million transformed chemical products for virtual screening, with outstanding characteristics in terms of structural novelty, diversity and large three-dimensional chemical space coverage. To illustrate its practical application in drug discovery, we used a case study of discoidin domain receptor 1 (DDR1), a kinase target implicated in fibrosis and other diseases, to show DrugSpaceX performing a quick search of initial hit compounds. Additionally, for ligand identification and optimization purposes, DrugSpaceX also provides several subsets for download, including a 10% diversity subset, an extended drug-like subset, a drug-like subset, a leadlike subset, and a fragment-like subset. In addition to chemical properties and transformation instructions, DrugSpaceX can locate the position of transformation, which will enable medicinal chemists to easily integrate strategy planning and protection 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 Signature-based Drug Discovery and Development', Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12050201]
WOS关键词	CHEMICAL SPACE ; MEDICINAL CHEMISTRY ; VISUALIZATION ; PREDICTION ; DIVERSITY ; MOLECULES ; DESIGN ; CHEMBL ; GUIDE ; LEADS
WOS研究方向	Biochemistry & Molecular Biology
语种	英语
出版者	OXFORD UNIV PRESS
WOS记录号	WOS:000608437800143
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/296156]
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.Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, UCAS, Hangzhou 310024, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, State Key Lab Drug Res, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China 3.Univ Chinese Acad Sci, Dept Pharm, 19A Yuquan Rd, Beijing 100049, Peoples R China 4.Dezhou Univ, Sch Informat Management, 566 Univ Rd West, Dezhou 253023, Peoples R China 5.Shanghai Univ, Coll Sci, Dept Chem, Shanghai, Peoples R China 6.Nanjing Univ Chinese Med, 138 Xianlin Rd, Nanjing 210023, Jiangsu, Peoples R China 7.ShanghaiTech Univ, Sch Life Sci & Technol, 393 Huaxiazhong Rd, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Yang, Tianbiao,Li, Zhaojun,Chen, Yingjia,et al. DrugSpaceX: a large screenable and synthetically tractable database extending drug space[J]. NUCLEIC ACIDS RESEARCH,2021,49(D1):D1170-D1178.
APA	Yang, Tianbiao.,Li, Zhaojun.,Chen, Yingjia.,Feng, Dan.,Wang, Guangchao.,...&Zheng, Mingyue.(2021).DrugSpaceX: a large screenable and synthetically tractable database extending drug space.NUCLEIC ACIDS RESEARCH,49(D1),D1170-D1178.
MLA	Yang, Tianbiao,et al."DrugSpaceX: a large screenable and synthetically tractable database extending drug space".NUCLEIC ACIDS RESEARCH 49.D1(2021):D1170-D1178.