URL: | https://drugspacex.simm.ac.cn |
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Description: | A large screenable and synthetically tractable database extending drug space |
Year founded: | 2020 |
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Country/Region: | China |
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University/Institution: | Shanghai Institute of Materia Medica, Chinese Academy of Sciences |
Address: | Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China |
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Province/State: | Shanghai |
Country/Region: | China |
Contact name (PI/Team): | Mingyue Zheng |
Contact email (PI/Helpdesk): | myzheng@simm.ac.cn |
DrugSpaceX: a large screenable and synthetically tractable database extending drug space. [PMID: 33104791]
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. |