The public availability of large data sources such as ChEMBL and the Open PHACTS Discovery Platform allows immediate retrieval of large data sets for different sorts of research questions. However, submitting complex queries and analyzing the data retrieved still is time consuming and prone to errors. In this context, the use of workflow engines such as KNIME or Pipeline Pilot allows to submit complex queries and enables to simultaneously query different domains, such as compounds, targets, pathways, and diseases. Within this contribution case studies for the exploitation of linked open data for the development of ligand-transporter interaction models and their use for predicting complex in vivo toxicity endpoints will be presented. Furthermore, we will outline KNIME workflows for transporter profiling and drug repurposing. Finally, we will present ToxPHACTS, which is based on a KNIME workflow for toxicological read across.

Integrated life science data and the power of workflows

255th National Meeting (2018)

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