OpenTox Euro 2019

Conference, Workshop
29 – 31 Oct 2019 / Basel, CH

Activity details

OpenRiskNet will be represented at OpenTox Euro 2019 held on October 29-31, in Basel Switzerland. The event includes: 

  • Workshop (29 Oct): Risk Assessment in Product Design 
  • Conference (30-31 Oct): This conference will provide participants an exposure to research and application developments in the emerging area of integrated approaches to testing and assessment (IATAs) supporting goals in risk and safety assessment.

Organisations involved

Edelweiss Connect GmbH (EwC)
Vrije Universiteit Amsterdam (VU)

Resources & Training materials

Site-of-metabolism prediction in OpenRiskNet
Daan Geerke (VU)
30 Oct 2019
Metabolites can play an important role in adverse effects of parent drug (or other xenobiotic) compounds. During the EU-H2020 OpenRiskNet project, several partners (VU Amsterdam, HHU/HITeC Hamburg, Uppsala University, JGU Mainz) have worked together on making methods and tools available within the OpenRiskNet platform for metabolite and site-of-metabolism (SOM) prediction. For that purpose we have integrated ligand-based metabolite predictors (e.g., MetPred, FAME 3, SMARTCyp) and protein-structure and -dynamics based models to predict SOMs of Cytochrome P450 (CYP450) substrates. CYP450s metabolize ~75% of the currently marketed drugs and their active-site shape and plasticity often play an important role in determining the substrate's SOM. To facilitate the combined use of the metabolite prediction approaches and their outcomes, we made Jupyter notebooks available that gather and visualize results from the integrated services. Here we illustrate the possible added value of their combined use in the context of a pilot study on SOM prediction for compounds with known metabolite-associated toxicity. Finally we shortly discuss related work from our laboratory, on predicting Cytochrome P450 binding affinity prediction.

Published in: OpenTox Euro Conference 2019
Publisher: OpenTox Association
Target audience: Risk assessors, Researchers, OpenRiskNet stakeholders, Bioinformaticians
Organisations involved: VU

Links and additional materials