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Fast fragment- and compound-screening pipeline at the Swiss Light Source.

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Kaminski JW, Vera L, Stegmann DP, Vering J, Eris D, Smith KML, Huang CY, Meier N, Steuber J, Wang M, Fritz G, Wojdyla JA, Sharpe ME
OpenAccess logo Acta Crystallogr D Struct Biol 78 328-336 (2022)
Related entries: 7qu0, 7qu3, 7qu5

Cited: 6 times
EuropePMC logo PMID: 35234147

Abstract

Over the last two decades, fragment-based drug discovery (FBDD) has emerged as an effective and efficient method to identify new chemical scaffolds for the development of lead compounds. X-ray crystallography can be used in FBDD as a tool to validate and develop fragments identified as binders by other methods. However, it is also often used with great success as a primary screening technique. In recent years, technological advances at macromolecular crystallography beamlines in terms of instrumentation, beam intensity and robotics have enabled the development of dedicated platforms at synchrotron sources for FBDD using X-ray crystallography. Here, the development of the Fast Fragment and Compound Screening (FFCS) platform, an integrated next-generation pipeline for crystal soaking, handling and data collection which allows crystallography-based screening of protein crystals against hundreds of fragments and compounds, at the Swiss Light Source is reported.

Articles - 7qty mentioned but not cited (1)

  1. Fast fragment- and compound-screening pipeline at the Swiss Light Source. Kaminski JW, Vera L, Stegmann DP, Vering J, Eris D, Smith KML, Huang CY, Meier N, Steuber J, Wang M, Fritz G, Wojdyla JA, Sharpe ME. Acta Crystallogr D Struct Biol 78 328-336 (2022)


Articles citing this publication (5)

  1. Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint. Caputo AT, Ibba R, Le Cornu JD, Darlot B, Hensen M, Lipp CB, Marcianò G, Vasiljević S, Zitzmann N, Roversi P. Front Mol Biosci 9 960248 (2022)
  2. Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies. Pearce NM, Skyner R, Krojer T. Front Mol Biosci 9 861491 (2022)
  3. A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers. Wranik M, Kepa MW, Beale EV, James D, Bertrand Q, Weinert T, Furrer A, Glover H, Gashi D, Carrillo M, Kondo Y, Stipp RT, Khusainov G, Nass K, Ozerov D, Cirelli C, Johnson PJM, Dworkowski F, Beale JH, Stubbs S, Zamofing T, Schneider M, Krauskopf K, Gao L, Thorn-Seshold O, Bostedt C, Bacellar C, Steinmetz MO, Milne C, Standfuss J. Nat Commun 14 7956 (2023)
  4. Jungfraujoch: hardware-accelerated data-acquisition system for kilohertz pixel-array X-ray detectors. Leonarski F, Brückner M, Lopez-Cuenca C, Mozzanica A, Stadler HC, Matěj Z, Castellane A, Mesnet B, Wojdyla JA, Schmitt B, Wang M. J Synchrotron Radiat 30 227-234 (2023)
  5. SDU - software for high-throughput automated data collection at the Swiss Light Source. Smith KML, Panepucci E, Kaminski JW, Aumonier S, Huang CY, Eris D, Buntschu D, Meier N, Glettig W, McAuley KE, Wang M, Sharpe ME, Wojdyla JA. J Synchrotron Radiat 30 538-545 (2023)


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