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eTOX abstract


The eTOX project aims to develop innovative methodological strategies and novel software tools to better predict the toxicological profiles of new molecular entities in early stages of the drug development pipeline. This is planned to be achieved by sharing and jointly exploiting legacy records of toxicological studies from participating pharmaceutical companies, and by coordinating the efforts of specialists from industry and academia in the wide scope of disciplines that are required for a more reliable modelling of the complex relationships existing between molecular and in vitro information and the in vivo toxicity outcomes of drugs. The proposed strategy includes a synergetic integration of innovative approaches in the following areas:


  • Database building and management, including procedures and tools for protecting sensitive data.
  • Ontologies and text mining techniques, with the purpose of facilitating knowledge extraction from legacy preclinical reports and biomedical literature.
  • Chemistry and structure-based approaches for the molecular description of the studied compounds, as well as of their interactions with the anti-targets responsible for the secondary pharmacologies.
  • Prediction of DMPK features since they are often related to the toxicological events.
  • Systems biology approaches in order to cope with the complex biological mechanisms which govern in vivo toxicological problems.
  • Computational genomics to afford the inter-species and inter-individual variabilities that complicate the interpretation of experimental and clinical outcomes.
  • Sophisticated statistical analysis tools required to derive the inevitably highly-multivariate QSAR models.
  • Development and validation (according to the OECD principles) of QSARs, integrative models, expert systems and meta-tools.


The proposed consortium includes experts in toxicology, knowledge management, bioinformatics, chemoinformatics, biostatistics and software development.