2024/09/25 by Oliver N. F. King, Karl Levik, James Sandy +1 · 1 voice · 1 citation
Materials Science · Biochemistry, Genetics and Molecular Biology · #Enzyme Structure and Function #Protein Structure and Dynamics #Metabolomics and Mass Spectrometry Studies
paper · doi:10.1107/s2059798324009276
openalex publication_date 2024/09/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/23
A group of three deep-learning tools, referred to collectively as CHiMP (Crystal Hits in My Plate), were created for analysis of micrographs of protein crystallization experiments at the Diamond Light Source (DLS) synchrotron, UK. The first tool, a classification network, assigns images into categories relating to experimental outcomes. The other two tools are networks that perform both object detection and instance segmentation, resulting in masks of individual crystals in the first case and masks of crystallization droplets in addition to crystals in the second case, allowing the positions and sizes of these entities to be recorded. The creation of these tools used transfer learning, where weights from a pre-trained deep-learning network were used as a starting point and repurposed by further training on a relatively small set of data. Two of the tools are now integrated at the VMXi macromolecular crystallography beamline at DLS, where they have the potential to absolve the need for any user input, both for monitoring crystallization experiments and for triggering in situ data collections. The third is being integrated into the XChem fragment-based drug-discovery screening platform, also at DLS, to allow the automatic targeting of acoustic compound dispensing into crystallization droplets.