NOBUGS 2026

The K04 project is an ultra-high throughput beamline project for XChem at Diamond Light Source (DLS) that aims to shift the scientific scope of crystallographic fragment screening by harnessing the increased brilliance of synchrotron light and high levels of automation (Fearon et al, 2025). This work describes some of the recent advancements in the automated data analysis of crystallographic fragment screening experiments taking place at DLS. These include bespoke pipelines for fragment hit identification and ligand fitting, the integration of novel automated model building methods, as well as data dissemination, validation and visualisation tools to aid the modern crystallographer working in the field. Together, this work will both facilitate and accelerate current high-throughput screening efforts such as OpenBind, and the fragment-based drug discovery campaigns of the future.

Fearon et al. (2025), Accelerating Drug Discovery With High-Throughput Crystallographic Fragment Screening and Structural Enablement. Applied Research, 4: e202400192.
Pearce, et al. (2017), A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun 8, 15123.