The BioExcel HADDOCK integrative modelling software has been offered as web service to worldwide users since 2008 , the current version is available at wenmr.science.uu.nl/haddock2.4. The software seamlessly integrates diverse experimental and theoretical data to generate high-quality models of macromolecular complexes supporting various molecule types. The user-friendly web service offers automated parameter settings, access to distributed computing resources, and pre- and post-processing steps that enhance both user experience and productivity. The most recent version of the server has been described in the following publication: R.V. Honorato, M.E. Trellet, B. Jiménez-García1, J.J. Schaarschmidt, M. Giulini, V. Reys, P.I. Koukos, J.P.G.L.M. Rodrigues, E. Karaca, G.C.P. van Zundert, J. Roel-Touris, C.W. van Noort, Z. Jandová, A.S.J. Melquiond and A.M.J.J. Bonvin. The HADDOCK2.4 web server: A leap forward in integrative modelling of biomolecular complexes. Nature Prot., Advanced Online Publication DOI: 10.1038/s41596-024-01011-0 (2024).
Usability and accessibility are cornerstones of HADDOCK, and this has been the focal point of the continuous and user-driven development of the web service, which has been taking place since 2016 with the support of BioExcel. The HADDOCK web service is available free of charge for non-profit users upon registration. This registration is a necessary step to enhance user experience, by having an account users able to access a workspace that keeps track of submissions and easily request support if they encounter errors; the registration also allows us to provide anonymized usage statistics to the various funding agencies.
In October 2024 the WeNMR Portal, which hosts the HADDOCK web service (and several others) reached the milestone of 50,000 worldwide users from close to 150 different countries, see wenmr.science.uu.nl/new/stats and Figure 11A, and is still following an exponential growth (Figure 11B). By using the web server, users gain access to computational resources that would otherwise be unavailable to them, allowing researchers all over the world to gain a deeper understanding of their field of research. This infrastructure is also regularly used for educational purposes (e.g., teaching assignments). User submissions typically translate into a few hundred to thousands of individual compute jobs. Most of them are distributed on the High Throughput Computing (HTC) resources of the European Open Science Cloud (EOSC) facilitated by EGI and EU-related e-Infrastructure projects over years, resulting in about 8 million HTC jobs being processed per year (not counting local cluster usage), exhausting over 65 million CPU hours/year (stats from 2022/2023). Since the COVID pandemic, both the number of active users on the portal (Figure 11C) and the number of submissions (Figure 11D) have almost tripled, showing an increasing trend over the last two years. Under BioExcel, and driven by user-requirement, HADDOCK and its web infrastructure are being further developed.
A) World map of HADDOCK users. B) Cumulative number of registered HADDOCK server users since the launch of the web portal in 2008. C) Number of active users per month since 2020 (an active user is defined as a user doing at least one submission to the portal). D) Number of successfully processed user submissions per month since 2020.
