6-8 May 2019
WCW Congress Centre
Europe/Amsterdam timezone

Data-Driven Structural Bioinformatics: The HADDOCK/WeNMR Ecosystem

Not scheduled
WCW Congress Centre

WCW Congress Centre

Science Park 123 1098 XG Amsterdam


Dr Brian Jimenez Garcia (Utrecht University)


The aim of the research in our lab (www.bonvinlab.org), is to integrate diverse experimental information sources with computational structural biology methods to obtain a comprehensive description of the structural and dynamic landscape of complex biomolecular machines. For this purpose, we have been developing HADDOCK (haddock.science.uu.nl) over the last 15 years. HADDOCK has pioneered the use experimental and/or bioinformatics data to guide the modelling process. HADDOCK is freely available in the form of a user-friendly web server which has been making use of the EGI federated HTC resources since over 10 years now, and is serving a large worldwide user community (>12500). HADDOCK is currently a core software in the H2020 Center of Excellence for Computational Biomolecular Research (bioexcel.eu) and is operating as a WeNMR thematic service (wenmr.eu) under the H2020 European Open Science Cloud hub project (eosc-hub.eu), together with several other services accessible from wenmr.science.uu.nl. Those portals are building upon EOSC-Hub services, making use of DIRAC4EGI to submit over 8 million jobs per year to HTC resources, even accessing GPGPU resources via containerization (a product of the INDIGO-Datacloud project). In order to facilitate the use of the different services, we have integrated the EGI Check-in single-sign-on, allowing users to select their preferred IdP so that they can access and use EGI services in a uniform and easy way. EGI Check-in has been technologically integrated in our services using a Flask connector (flask-oidc) and a JavaScript OIDC client for legacy portals. EGI Check-in integration symbolizes a new step in the fruitful collaboration between EGI and the HADDOCK/WeNMR ecosystem services.
Type of abstract Poster

Primary author

Dr Brian Jimenez Garcia (Utrecht University)


Prof. Alexandre Bonvin (eNMR/WeNMR (via Dutch NGI)) Dr Jörg Schaarsmidt (Utrecht University) Dr Mikael E. Trellet (Utrecht University) Mr Panos I. Koukos (Utrecht University)

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