Where and how to house big data on small fragments

Area of Science:

• Drug discovery and structural biology

Background:

• Fragment screening by crystallography has rapidly advanced, with specialized platforms and libraries now widely available.
• Despite numerous crystallographic fragment-screening campaigns, the associated data remains largely unpublished and inaccessible.

Purpose of the Study:

• To highlight the critical need for effective data preservation strategies for crystallographic fragment-screening datasets.
• To emphasize the importance of data accessibility for future research and the development of AI models.

Main Methods:

• Perspective piece discussing the current state and future needs of crystallographic fragment screening data management.

Main Results:

• Hundreds of crystallographic fragment-screening campaigns have generated vast amounts of data.
• Most of this valuable data is not publicly accessible, hindering scientific progress.

Conclusions:

• Urgent development of robust data preservation and accessibility mechanisms is required.
• Accessible datasets are essential for advancing crystallographic fragment screening research and enabling AI-driven drug discovery.