Where and how to house big data on small fragments

Daniel A. Erlanson, Stephen K. Burley, Daren Fearon, James S. Fraser, Dale Kreitler, Maria Cristina Nonato, Naoki Sakai, Jan Wollenhaupt and Manfred S. Weiss ()
Additional contact information
Daniel A. Erlanson: Frontier Medicines Corporation
Stephen K. Burley: RCSB Protein Data Bank
Daren Fearon: Harwell Science and Innovation Campus
James S. Fraser: University of California San Francisco
Dale Kreitler: NSLS-II
Maria Cristina Nonato: University of São Paulo
Naoki Sakai: Japan Synchrotron Radiation Research Institute
Jan Wollenhaupt: Proteros Biostructures GmbH
Manfred S. Weiss: Macromolecular Crystallography

Nature Communications, 2025, vol. 16, issue 1, 1-6

Abstract: Abstract Fragment screening by crystallography has recently skyrocketed. Multiple synchrotrons have built specialized screening platforms, established workflows, and assembled compound libraries. Crystallographic fragment screening is now widely accessible to groups that had previously not considered the approach. While hundreds of crystallographic fragment-screening campaigns have been conducted in the last few years, most of the underlying data have neither been published nor made publicly accessible. This perspective highlights the importance of establishing effective mechanisms for preserving large and often heterogeneous groups of datasets intrinsic to crystallographic fragment-screening campaigns, thereby ensuring their accessibility for advancing research and enabling applications such as training AI-based models.

Date: 2025
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DOI: 10.1038/s41467-025-59233-z

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