Database Commons

a catalog of biological databases

e.g., animal; RNA; Methylation; China

Database Profile

General information

URL: https://drugspacex.simm.ac.cn/
Full name:
Description: A large screenable and synthetically tractable database extending drug space
Year founded: 2021
Last update:
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Country/Region: China
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Contact information

University/Institution: Chinese Academy of Sciences
Address: Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China
City:
Province/State: Shanghai
Country/Region: China
Contact name (PI/Team): Mingyue Zheng
Contact email (PI/Helpdesk): myzheng@simm.ac.cn

Publications

33104791
DrugSpaceX: a large screenable and synthetically tractable database extending drug space. [PMID: 33104791]
Tianbiao Yang, Zhaojun Li, Yingjia Chen, Dan Feng, Guangchao Wang, Zunyun Fu, Xiaoyu Ding, Xiaoqin Tan, Jihui Zhao, Xiaomin Luo, Kaixian Chen, Hualiang Jiang, Mingyue Zheng

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 lead-like 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.

Nucleic Acids Res. 2020:() | 0 Citations (from Europe PMC, 2021-11-27)

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Created on: 2021-11-15
Curated by:
lin liu [2021-11-15]