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Session 29

Advancing Computational and Systems Toxicology for the effective design
of safer chemical and pharmaceutical products

Programme of the Session

  • The new toxicity tools to advance drug development
    Thomas Hartung
    Center for Alternatives to Animal Testing, Johns Hopkins Bloomberg School of Public Health, Baltimore, United States
  • Computational systems toxicology: recapitulating the logistical dynamics of cellular response networks in virtual tissue models 
    Thomas Knudsen 
    National Center for Computational Toxicology, US EPA, Research Triangle Park, North Carolina, United States
  • Knowing the Unknown: Computational methods to manage the boundaries of our knowledge in chemical risk assessment 
    Scott Boyer 
    Computational Toxicology, Swedish Toxicological Sciences Research Center, Södertälje, Sweden
  • DeepTox: Toxicity Prediction Using Deep Learning 
    Günter Klambauer, Thomas Unterthiner, Andreas Mayr, Sepp Hochreiter 
    Institute of Bioinformatics, Johannes Kepler University, Linz, Austria
  • Mode-of-toxicity prediction for molecular design in the pharmaceutical industry 
    Friedemann Schmidt1, Richard Brennan2, Andreas Czich
    1R&D Preclinical Safety, Sanofi, D-65926 Frankfurt am Main, Germany; 2R&D Preclinical Safety, Sanofi, Waltham, MA, United States

Session Abstract

Markets, product manufacturers and regulatory authorities share a demand for deep characterization of the potential health risks associated with chemical and pharmaceutical products. Over the past years, the classical toxicity testing of substances has therefore been more and more complemented by cellular and genomic testing.
Broad probing of the biological interactions has often revealed multiple interferences of substances with many receptors, enzymes and other compartments of tissues, often with significant relevance for product safety. This concept, known as polypharmacology, is best captured by holistic approaches to safety science, such as Systems Toxicology. Systems Toxicology consequently is an interdisciplinary science, predicting disturbances of complex biological systems and raising the need for performant and versatile computational methods to cope with broad and potentially unstructured information.
Computational and Systems Toxicology approaches aim to enhance the understanding of mechanisms of toxicity, enable virtual experiments and have the potential to change regulatory toxicology. These tools become more and more important for chemical and pharmaceutical safety assessment. Implementation of computational and systems toxicology in product design and product life cycle offers strategic benefits for companies by designing out adverse effects to prevent safety risk to humans and environment.
This workshop brings together most recent academic, industrial and regulatory views on Computational and Systems Toxicology approaches, to stimulate the discussion on their implementation for the improved qualification and the enhanced design of  products.
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