The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods

Area of Science:

• Drug discovery and cheminformatics
• Biomedical data resources
• Bioactive molecule databases

Background:

• ChEMBL is a comprehensive, open-access database of bioactive molecules.
• The database has significantly expanded in size and data diversity since its inception in 2009.
• Previous descriptions were published in the Nucleic Acids Research Database Issues of 2012, 2014, 2017, and 2019.

Purpose of the Study:

• To detail the recent updates and enhancements to the ChEMBL database.
• To highlight the growing inclusion of deposited data and specialized datasets.
• To showcase new features improving data utility for drug discovery.

Main Methods:

• Manual curation and data extraction from scientific literature and depositors.
• Integration of new datasets, including chemical probe and patent bioactivity data.
• Development and implementation of new features such as Natural Product likeness scores and action type annotations.

Main Results:

• ChEMBL Release 27 includes curated data for anti-SARS-CoV-2 screening and drug repurposing.
• Deposited data now constitutes a larger proportion of the bioactivity information compared to literature-extracted data.
• New features enhance the identification and characterization of bioactive molecules, including chemical probes and natural products.

Conclusions:

• The ChEMBL database continues to evolve as a critical resource for drug discovery.
• Regular updates and new features improve the accessibility and utility of bioactive molecule data.
• The database supports research in areas like infectious diseases (e.g., SARS-CoV-2) and natural product chemistry.