HADDOCK Portal supporting COVID-19 research

HADDOCK (High Ambiguity Driven protein-protein DOCKing) is an integrative platform developed at Utrecht University for the modelling of biomolecular complexes. HADDOCK distinguishes itself from other docking methods in the fact that it can use a large variety of experimental and bioinformatics data to drive the docking process. HADDOCK can deal with a large class of modelling problems including protein-protein, protein-nucleic acids, protein-peptide and protein-ligand complexes.

Since 2008 HADDOCK has been offered as a web portal, freely accessible to non-profit users as part of the WeNMR services and supported by the EGI Federation to scale up the computing resources available to the its users. HADDOCK is also a thematic service in the European Open Science Cloud marketplace. This strategy has maximized the impact and valorisation of this software tool. Besides the application software, the service also provides automated pre- and post-processing, compute, temporary storage and job scheduling and monitoring for running the application, so that researchers do not need to worry about application porting and compute infrastructure. The portal is heavily used with >15500 registered users from >110 countries (see statistics).

In the context of COVID-19 related research the WeNMR portal has seen an increase of registrations over the last weeks with many users indicating they intend to use it for COVID-19 projects. HADDOCK is also a core software in the BioExcel Center of Excellence and BioExcel has also committed to support COVID-19 researchers. As such the HADDOCK WeNMR team in Utrecht is already involved in several collaborations. For this purpose, together with EGI/EOSC experts, the team is looking both into expanding the processing capacity of the HADDOCK portals and providing customized solutions to support researchers. These might take the form of dedicated virtual clusters with a HADDOCK frontend running on EGI federated cloud resources, and customized virtual machines (VMs) with ready to run local HADDOCK installation for experienced users wanting to use the software at the command line.

Read more about the EGI Covid-19 initiatives.