LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources

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.