The chemogenomics group at EMBL-EBI host an open source database, ChEMBL1 that contains nearly 14 million bioactivity data points measured on about 1.5 million compounds extracted primarily from the medicinal chemistry literature. The database contains not only early stage drug discovery data but includes information about functional assays, ADMET data and additional annotation on marketed drugs and compounds in clinical development. A patent database, SureChEMBL, with more than 16 million compounds is a relatively new, open and freely available resource that contains information which complements the data from the scientific literature. Due to their very different nature they are stand-alone resources but by the use of UniChem2, a unified chemical structure cross-referencing system, users of ChEMBL and SureChEMBL, as well as other resources, are able to quickly identify where the same compound exists in different databases This talk will provide examples of how, by using a combination of these resources, drug discovery scientists can use them to identify interesting compounds and targets. In addition they can check for novelty, investigate polypharmacology and compare compound properties with those of known clinical candidates and drugs. References 1. Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Michalovich, D., Al-Lazikani, B. et al. (2012). ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40, D1100-D1107. 2. Chambers, J., Davies, M., Gaulton, A., Hersey, A., Velankar, S., Petryszak, R., Hastings, J., Bellis, L., McGlinchey, S. and Overington, J.P. UniChem: A Unified Chemical Structure Cross-Referencing and Identifier Tracking System. Journal of Cheminformatics 2013, 5:3

What do open databases have to offer drug discovery?

251st National Meeting (2016)

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