LigandScout Remote: A New User-Friendly Interface for HPC and Cloud ResourcesClick to copy article linkArticle link copied!
- Thomas Kainrad*Thomas Kainrad*E-mail: [email protected]Faculty of Informatics, TU Wien, A-1040 Vienna, AustriaInte:Ligand Software Development and Consulting GmbH, A-1070 Vienna, AustriaMore by Thomas Kainrad
- Sascha Hunold*Sascha Hunold*E-mail: [email protected]Faculty of Informatics, TU Wien, A-1040 Vienna, AustriaMore by Sascha Hunold
- Thomas SeidelThomas SeidelDepartment of Pharmaceutical Chemistry, University of Vienna, A-1090 Vienna, AustriaMore by Thomas Seidel
- Thierry LangerThierry LangerDepartment of Pharmaceutical Chemistry, University of Vienna, A-1090 Vienna, AustriaInte:Ligand Software Development and Consulting GmbH, A-1070 Vienna, AustriaMore by Thierry Langer
Abstract
High-performance computing (HPC) clusters play a major role in scientific research. However, working with these clusters is often cumbersome, especially for researchers without a formal background in computer science. It requires preparation and transfer of the input data, manual gathering of results, and command-line expertise. Current approaches for improving accessibility to remote HPC clusters are focused on providing web-based graphical front-ends that allow jobs to be submitted to the distributed resource management system running on the cluster. This comes with significant usability benefits over command-line usage but does not circumvent the need for manual handling of the input and output files. With LigandScout Remote, we propose a different solution. Our software enables the seamless integration of HPC resources into the LigandScout desktop application that scientists use also in their day-to-day work. By handling necessary data conversion and network communication transparently to the user, this approach completely evades any HPC usability barriers. We show that the developed software combines the usability of local graphical desktop applications with the performance of HPC clusters.
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