A data driven expert system for toxicological read across

Development of a new drug currently takes 10 - 12 years with costs of around 2 billion EUR. The main reasons for failures in the drug discovery and development process comprise lack of efficacy and unforeseen toxicity. For the latter, a standard process pursued to minimise the risk is the so-called toxicological read across. Briefly, toxicologists query the available literature and databases for compounds, which are structurally similar to their development candidate in order to retrieve information on potential hazards.

With ToxPHACTS we integrate our expertise in cheminformatics and semantic data integration to offer an expert system which will help scientists to foresee possible toxicity of new development candidates. ToxPHACTS combines three main tasks:

Similarity Search

Query your target molecule across the chemical space of ChEMBL

Data Extraction

Retrieve target profiles annotated with toxicity endpoints

Data Analysis

See your results in aggregated form to guide your assessment

Our main motivation for going ahead with ToxPHACTS is the excitement about translating our scientific research ideas to real products, which assist the development of new safe medicines and lead to a considerable reduction of animal experiments. 

The idea for ToxPHACTS was inspired by our participation in the IMI (Innovative Medicines Initiative) projects eTOX and Open PHACTS.

ToxPHACTS is free of charge for non-commercial use. 

This video was produced with financial support from WTZ Ost