Computational structural biology has provided valuable insights into many research fields into the complex and intricate network of interactions between macromolecules. Our software, HADDOCK, is contributing to shedding light on these interactions, with over 63,000 users worldwide, mainly through its WeNMR webserver implementation. Its operation mode is geared towards HTC (grid/local) resources.
The latest version of HADDOCK, called HADDOCK3, co-developed within the context of the BioExcel European Centre of Excellence for Computational Biomolecular Research, features a complete rewrite of HADDOCK into a modular structure that provides users with great flexibility to define custom workflows, thereby expanding HADDOCK’s capabilities and usability. However, this new version is not suited for HTC/grid operation and would be better suited for HTC cloud. As such, it currently lacks a web service to make it easily available to end users.
Within EOSC Data Commons, we will develop an execution machinery for HADDOCK3 workloads, utilising EOSC cloud resources and creating a web interface to HADDOCK3 to promote its use worldwide. In addition to HADDOCK3-related work, the use case will also develop a web service for DeepRank, an AI-based software developed in Utrecht for the analysis of biomolecular complexes.
