WG3: Data Standards & Metadata

Defining Standards for Data and Metadata in OpenTox

Large amounts of toxicity data is generated worldwide on a daily basis and stored in different open and inhouse databases. The format of the data and the availability of metadata, describing the experimental setups and in this way the quality of the data, differ strongly prohibiting analysis combining data from different resources.

The Data Standards working group will develop standards for data file of toxicity related endpoints as well as approaches to document the related metadata in human- but especially also computer-readable form.

These will consider achievements from earlier and on-going projects like ToxBank and eNanoMapper but also the requirements imposed by regulatory formats like REACH and SAND.

To achieve this, the working group plans to:

1. generate an on-line catalog of available data resources and review the data formats used.
2. consolidate the available formats and define recommendations.
3. communicate with experts to understand the specific requirements of each experimental technique.
4. discuss possibilities of harmonization with vendors of experimental equipment.

Workshop Leader: Dr Thomas Exner, Research & Innovation Manager at Douglas Connect

  Thomas Exner, Douglas ConnectThomas Exner studied chemistry and graduated in 1996 from the Technische Universität Darmstadt. In the following 4 years, he did his PhD at the same University in the group of Prof. Jürgen Brickmann on "Biomolecular Docking Using a Fuzzy Logic Based Algorithm". From 2000 to 2003 he joint the group of Prof. Paul Mezey at the University of Saskatchewan, Canada, as a postdoctoral fellow. In this time, he became interested in quantum chemical calculations on very large bio-molecular systems. In 2003, he was appointed a junior professorship at the University of Konstanz. The diverse topics of his independent group cover protein-ligand docking, pharmacophore modeling, structure prediction using NMR constraints, calculation of molecular and especially NMR-related properties of proteins and DNA, molecular dynamics simulations, free-energy calculations as well as quantum chemical calculations of metal complexes. In April 2012, he moved to the Institute of Pharmacy at the University of Tübingen and continues his research in close co-operation with the experimental and theoretical groups at the Institute. Dr. Exner is the author and co-author of more than 50 articles in peer reviewed international journals and several other scientific contributions. In April 2015 he joined Douglas Connect, Switzerland.