Where and how to house big data on small fragments
Daniel A. Erlanson, S.K. Burley, D. Fearon, James S. Fraser, Dale F. Kreitler, Maria Cristina Nonato, Naoki Sakai, J. Wollenhaupt, M.S. Weiss
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. In the coming years, crystallographic fragment-screening campaigns will deliver massive amounts of data and challenge existing practices and resources. In the article, options are explored for how best to preserve these data for the community to support further research and developments.