The first launch of the ChEMBL database (www.ebi.ac.uk/chembl) in 2009 was a milestone in the recent history of chemical biology and drug discovery because it provided unprecedented free access to large amounts of high-quality, curated data on bioactive molecules. ChEMBL has grown significantly since then and now impacts a wide range of areas that include drug discovery, data science and the development and validation of AI, machine learning and other in silico methods. The ChEMBL database links drug-like compounds to their biological targets via experimental bioactivity data. UniChem is a database that produces cross-references between chemical structure identifiers from different databases. Both ChEMBL and UniChem can be accessed through an interactive web interface as well as programmatically via web services. ChEMBL Beaker is a set of useful utility web service tools, including chemical structure standardisation, physico-chemical property calculation (e.g. molecular weight) and structure format converters (e.g. molfile to SMILES). This presentation will provide an overview of programmatic strategies that can be used to extract data from ChEMBL and UniChem alongside relevant examples to illustrate the applications. By the end of the presentation, the audience will be able to: (i) describe the structure of the ChEMBL, UniChem and ChEMBL Beaker APIs, (ii) identify suitable API endpoints to extract data types of interest, (iii) explore more complex queries that can be performed using the APIs, and (iv) know where to go for more information including worked examples.

API access to ChEMBL and UniChem: A guide

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