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FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.

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Lima GMA, Jagudin E, Talibov VO, Benz LS, Marullo C, Barthel T, Wollenhaupt J, Weiss MS, Mueller U
OpenAccess logo Acta Crystallogr D Struct Biol 77 799-808 (2021)

Cited: 7 times
EuropePMC logo PMID: 34076593

Abstract

Crystallographic fragment screening (CFS) has become one of the major techniques for screening compounds in the early stages of drug-discovery projects. Following the advances in automation and throughput at modern macromolecular crystallography beamlines, the bottleneck for CFS has shifted from collecting data to organizing and handling the analysis of such projects. The complexity that emerges from the use of multiple methods for processing and refinement and to search for ligands requires an equally sophisticated solution to summarize the output, allowing researchers to focus on the scientific questions instead of on software technicalities. FragMAXapp is the fragment-screening project-management tool designed to handle CFS projects at MAX IV Laboratory. It benefits from the powerful computing infrastructure of large-scale facilities and, as a web application, it is accessible from everywhere.

Reviews citing this publication (1)

  1. A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process. Noske GD, Nakamura AM, Gawriljuk VO, Fernandes RS, Lima GMA, Rosa HVD, Pereira HD, Zeri ACM, Nascimento AFZ, Freire MCLC, Fearon D, Douangamath A, von Delft F, Oliva G, Godoy AS. J Mol Biol 433 167118 (2021)

Articles citing this publication (6)

  1. Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Kozielski F, Sele C, Talibov VO, Lou J, Dong D, Wang Q, Shi X, Nyblom M, Rogstam A, Krojer T, Fisher Z, Knecht W. RSC Chem Biol 3 44-55 (2022)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. Novel starting points for fragment-based drug design against mycobacterial thioredoxin reductase identified using crystallographic fragment screening. Füsser FT, Wollenhaupt J, Weiss MS, Kümmel D, Koch O. Acta Crystallogr D Struct Biol 79 857-865 (2023)


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