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

Autor: Kaminski JW; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Vera L; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Stegmann DP; Department of Cellular Microbiology, Institute of Biology, University of Hohenheim, 70599 Stuttgart, Germany., Vering J; Department of Cellular Microbiology, Institute of Biology, University of Hohenheim, 70599 Stuttgart, Germany., Eris D; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Smith KML; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Huang CY; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Meier N; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Steuber J; Department of Cellular Microbiology, Institute of Biology, University of Hohenheim, 70599 Stuttgart, Germany., Wang M; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Fritz G; Department of Cellular Microbiology, Institute of Biology, University of Hohenheim, 70599 Stuttgart, Germany., Wojdyla JA; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland., Sharpe ME; Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section D, Structural biology [Acta Crystallogr D Struct Biol] 2022 Mar 01; Vol. 78 (Pt 3), pp. 328-336. Date of Electronic Publication: 2022 Feb 21.
DOI: 10.1107/S2059798322000705
Abstrakt: 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.
(open access.)
Databáze: MEDLINE
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