Nucleic Acids Research · 2023 · 1.2K citations · 34 references
PharmacyBioinformaticsMedicinal ChemistryDrug DesignDrug DiscoveryStructural BioinformaticsDrug DatabasesDrug Discovery InformaticsDrug Information ResourcesDrug Repurposing InformaticsNatural Product Drug DiscoveryNatural Product-based Drug DesignBioactivityBioactivity DatabasesBioactivity ScreeningChemical Library DatabasesDrug Repurposing DatabasesHigh-throughput Screening DatabasesNatural Product DatabasesStructure - Activity Relationship Databases
ChEMBL is a large, manually curated, FAIR open resource of drug‑like bioactive molecules that has grown rapidly in size and data diversity since its 2009 launch. The database now incorporates new depositor datasets, EUbOPEN chemical probe submissions, anti‑SARS‑CoV‑2 screening results, patent bioactivity, and enhanced annotations such as natural‑product likeness scores and action‑type flags. These updates provide more comprehensive bioactivity coverage and richer metadata, including ~270 000 annotated action types, improving the platform’s utility for drug discovery.
Abstract ChEMBL (https://www.ebi.ac.uk/chembl/) is a manually curated, high-quality, large-scale, open, FAIR and Global Core Biodata Resource of bioactive molecules with drug-like properties, previously described in the 2012, 2014, 2017 and 2019 Nucleic Acids Research Database Issues. Since its introduction in 2009, ChEMBL’s content has changed dramatically in size and diversity of data types. Through incorporation of multiple new datasets from depositors since the 2019 update, ChEMBL now contains slightly more bioactivity data from deposited data vs data extracted from literature. In collaboration with the EUbOPEN consortium, chemical probe data is now regularly deposited into ChEMBL. Release 27 made curated data available for compounds screened for potential anti-SARS-CoV-2 activity from several large-scale drug repurposing screens. In addition, new patent bioactivity data have been added to the latest ChEMBL releases, and various new features have been incorporated, including a Natural Product likeness score, updated flags for Natural Products, a new flag for Chemical Probes, and the initial annotation of the action type for ∼270 000 bioactivity measurements.
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A SARS-CoV-2 protein interaction map reveals targets for drug repurposing
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