Data are considered to be the gold of the 21<sup>st</sup> century. However, especially in the field of life sciences large scale data analysis often is a time consuming process. This is mostly due to lack of integration, which requires intensive manual intervention. With the public availability of large, curated data sources such as e.g. ChEMBL or the Open PHACTS Discovery Platform, complex queries merging ligand-protein interactions with information on pathways and diseases became possible. Combined with workflow engines such as KNIME or Pipeline Pilot, this is a powerful setting to submit complex research questions and to simultaneously profile compounds for several targets. This allows the development of ligand-transporter interaction models and their use for predicting complex in vivo toxicity endpoints. Interaction profiles can also be used for target-driven toxicological read across (RX). In RX, toxicologists query databases for compounds which are structurally similar to their development candidate in order to retrieve information on potential hazards.<br/>We will present ToxPHACTS, a data driven expert system for toxicological read across. Starting with a set of diverse algorithms for chemical similarity searching, the compounds retrieved are profiled via the Open PHACTS Discovery Platform. Target profiles identified are linked to toxicological endpoints such as developmental toxicity, steatosis, or phospholipidosis. This will provide valuable decision support to toxicologists in their daily work.

ToxPHACTS – Data driven decision support for toxicologists

256th National Meeting (2018)

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