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

文献类型：期刊论文

作者Yang, Tianbiao2,3,4; Li, Zhaojun5; Chen, Yingjia2,3; Feng, Dan2,6; Wang, Guangchao5; Fu, Zunyun1,2; Ding, Xiaoyu2,3; Tan, Xiaoqin2,3; Zhao, Jihui2,3; Luo, Xiaomin2,3
刊名NUCLEIC ACIDS RESEARCH
出版日期2021-01-08
卷号49期号:D1页码:D1170-D1178
ISSN号0305-1048
DOI10.1093/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.
WOS关键词CHEMICAL SPACE ; MEDICINAL CHEMISTRY ; VISUALIZATION ; PREDICTION ; DIVERSITY ; MOLECULES ; DESIGN ; CHEMBL ; GUIDE ; LEADS
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研究方向Biochemistry & Molecular Biology
语种英语
WOS记录号WOS:000608437800143
出版者OXFORD UNIV PRESS
源URL[http://119.78.100.183/handle/2S10ELR8/296156]  
专题新药研究国家重点实验室
通讯作者Jiang, Hualiang; Zheng, Mingyue
作者单位1.Nanjing Univ Chinese Med, 138 Xianlin Rd, Nanjing 210023, Jiangsu, 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.Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, UCAS, Hangzhou 310024, Peoples R China
5.Dezhou Univ, Sch Informat Management, 566 Univ Rd West, Dezhou 253023, Peoples R China
6.Shanghai Univ, Coll Sci, Dept Chem, Shanghai, 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.

入库方式： OAI收割

来源：上海药物研究所

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