HEIDI: an experiment‐management platform enabling high‐throughput fragment and compound screening

• Published in: Acta crystallographica. Section D, Biological crystallography. Vol. 80; no. 5; pp. 328 - 335
• Main Authors: Metz, A., Stegmann, D. P., Panepucci, E. H., Buehlmann, S., Huang, C.-Y., McAuley, K. E., Wang, M., Wojdyla, J. A., Sharpe, M. E., Smith, K. M. L.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.05.2024; Wiley Subscription Services, Inc
• Subjects: Application programming interface; Data collection; data management; FFCS software suite; fragment screening; HEIDI; high‐throughput crystallography; Light sources; Screening; Software; Software packages; User experience; User interfaces; FFCS software suite; data management; high-throughput crystallography; software; fragment screening; HEIDI
• ISSN: 2059-7983; 0907-4449; 2059-7983; 1399-0047
• DOI: 10.1107/S2059798324002833

The Swiss Light Source facilitates fragment‐based drug‐discovery campaigns for academic and industrial users through the Fast Fragment and Compound Screening (FFCS) software suite. This framework is further enriched by the option to utilize the Smart Digital User (SDU) software for automated data collection across the PXI, PXII and PXIII beamlines. In this work, the newly developed HEIDI webpage (https://heidi.psi.ch) is introduced: a platform crafted using state‐of‐the‐art software architecture and web technologies for sample management of rotational data experiments. The HEIDI webpage features a data‐review tab for enhanced result visualization and provides programmatic access through a representational state transfer application programming interface (REST API). The migration of the local FFCS MongoDB instance to the cloud is highlighted and detailed. This transition ensures secure, encrypted and consistently accessible data through a robust and reliable REST API tailored for the FFCS software suite. Collectively, these advancements not only significantly elevate the user experience, but also pave the way for future expansions and improvements in the capabilities of the system. The HEIDI experiment‐management platform supports high‐throughput fragment screening and facilitates structure‐based research, design and drug discovery by both academic and industrial users at the Swiss Light Source crystallization facility and macromolecular crystallography beamlines. Collectively, the software solutions streamline sample preparation, beamline data acquisition and data processing, and facilitate fully automated experiments.