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

5 Oct 2020

Abstract excerpt

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...

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PMID: 33104791
DOI: 10.1093/nar/gkaa920

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