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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 &amp;gt;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.<\/jats:p>","DOI":"10.1093\/nar\/gkaa920","type":"journal-article","created":{"date-parts":[[2020,10,5]],"date-time":"2020-10-05T07:19:01Z","timestamp":1601882341000},"page":"D1170-D1178","source":"Crossref","is-referenced-by-count":40,"title":["DrugSpaceX: a large screenable and synthetically tractable database extending drug space"],"prefix":"10.1093","volume":"49","author":[{"given":"Tianbiao","family":"Yang","sequence":"first","affiliation":[{"name":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"},{"name":"Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China"},{"name":"School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 310024, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhaojun","family":"Li","sequence":"additional","affiliation":[{"name":"School of Information Management, Dezhou University, No. 566 University Rd. 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