ChEMBL is an open access, large-scale bioactivity database (https://www.ebi.ac.uk/chembl) containing over 11 million bioactivity data points and 1.6 million compounds, primarily curated from scientific literature.Systems biology plays a central role in drug discovery by integrating both chemical and biological processes. Understanding a drug's mode of action, from the consideration of its target to how it affects a molecular pathway is crucial and so combining systems biology with cheminformatics is necessary. ChEMBL is one such database that extracts data and then displays clear links between the chemical compounds, their bioactivity endpoints and associated protein targets. Showing these clear links is essential if a database is to be successfully used for drug discovery.A major stumbling block in such bioinformatic databases has, historically, been the number of different activity types and units published, thereby making it difficult to compare results from different papers. ChEMBL uses their own standardization technique to give an activity type, pChEMBL, to unite these disparate activity types and values into a uniform set that can be compared across multiple sources. pChEMBL is defined as �Log(molar IC50, XC50, EC50, AC50, Ki, Kd or Potency).This symposium will aim to show how ChEMBL can be used for mapping onto molecular pathways, in order to understand the modulated nodes and the chemical tools available. We will present some examples from our research, where we have developed informatics approaches to automatically annotate pathways with ChEMBL data. A second use case for systems biology is the assembly of thematic views of ChEMBL, for example in ADME systems biology.

ChEMBL - linking chemistry and biology to enable mapping onto molecular pathways

248th National Meeting (2014)

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