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

Area of Science:

• Structural biology
• Biophysics
• Computational chemistry

Background:

• The Swiss Light Source (SLS) supports fragment-based drug discovery (FBDD) using the Fast Fragment and Compound Screening (FFCS) software.
• Automated data collection is available via Smart Digital User (SDU) software at PXI, PXII, and PXIII beamlines.

Purpose of the Study:

• Introduce the HEIDI webpage for managing rotational data experiments in FBDD.
• Detail the migration of the FFCS MongoDB instance to a cloud-based platform.
• Enhance data accessibility, security, and user experience for SLS users.

Main Methods:

• Developed the HEIDI webpage with modern web technologies and a REST API.
• Migrated the FFCS local MongoDB database to a secure, encrypted cloud environment.
• Integrated HEIDI with existing SLS software infrastructure for seamless operation.

Main Results:

• The HEIDI webpage provides a user-friendly interface for sample management and data review.
• Cloud migration ensures secure, encrypted, and consistently accessible FFCS data via a robust REST API.
• Programmatic access to data is enabled through the HEIDI REST API, facilitating automated workflows.

Conclusions:

• The HEIDI webpage and cloud-based FFCS data management significantly improve the FBDD workflow at SLS.
• These advancements enhance user experience, data security, and system reliability.
• The new platform supports future system expansions and capabilities in drug discovery research.