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FragMAX Facility for Crystallographic Fragment and Ligand Screening at MAX IV

Kanchugal P., Sandesh LU ; Jagudin, Elmir LU ; Lima, Gustavo M. A. LU orcid ; Talibov, Vladimir O. LU orcid ; Begum, Afshan LU ; Nan, Jie LU orcid ; Eguiraun, Mikel LU ; Gonzalez, Ana LU ; Sele, Céleste LU and Nyblom, Maria , et al. (2025) In Applied Research 4(1).
Abstract
The FragMAX facility at MAX IV Laboratory is a state-of-the-art platform for crystallographic fragment screening, designed to support structure-based drug and chemical tool compound discovery. This facility offers a comprehensive workflow, from high-throughput crystal preparation and automated diffraction data collection at the BioMAX beamline to advanced data processing and analysis using custom software tools like FragMAXapp and FragMAXproc. Key components include an extensive relational SQLite database, various fragment libraries, laboratory automation equipment, and a range of bespoke software solutions. FragMAX has conducted numerous successful screening campaigns, serving both academic and industrial users. Users benefit from... (More)
The FragMAX facility at MAX IV Laboratory is a state-of-the-art platform for crystallographic fragment screening, designed to support structure-based drug and chemical tool compound discovery. This facility offers a comprehensive workflow, from high-throughput crystal preparation and automated diffraction data collection at the BioMAX beamline to advanced data processing and analysis using custom software tools like FragMAXapp and FragMAXproc. Key components include an extensive relational SQLite database, various fragment libraries, laboratory automation equipment, and a range of bespoke software solutions. FragMAX has conducted numerous successful screening campaigns, serving both academic and industrial users. Users benefit from comprehensive support, and stringent data management. Here, we provide an overview of the different components of the facility and details of their practical implementation. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Applied Research
volume
4
issue
1
article number
e202400263
pages
11 pages
publisher
Wiley-VCH Verlag
external identifiers
  • scopus:85215320425
ISSN
2702-4288
DOI
10.1002/appl.202400263
language
English
LU publication?
yes
id
1f0bddeb-744d-4087-8463-1b0d20aba592
date added to LUP
2025-01-14 10:00:49
date last changed
2025-05-23 12:34:31
@article{1f0bddeb-744d-4087-8463-1b0d20aba592,
  abstract     = {{The FragMAX facility at MAX IV Laboratory is a state-of-the-art platform for crystallographic fragment screening, designed to support structure-based drug and chemical tool compound discovery. This facility offers a comprehensive workflow, from high-throughput crystal preparation and automated diffraction data collection at the BioMAX beamline to advanced data processing and analysis using custom software tools like FragMAXapp and FragMAXproc. Key components include an extensive relational SQLite database, various fragment libraries, laboratory automation equipment, and a range of bespoke software solutions. FragMAX has conducted numerous successful screening campaigns, serving both academic and industrial users. Users benefit from comprehensive support, and stringent data management. Here, we provide an overview of the different components of the facility and details of their practical implementation.}},
  author       = {{Kanchugal P., Sandesh and Jagudin, Elmir and Lima, Gustavo M. A. and Talibov, Vladimir O. and Begum, Afshan and Nan, Jie and Eguiraun, Mikel and Gonzalez, Ana and Sele, Céleste and Nyblom, Maria and Knecht, Wolfgang and Logan, Derek T. and Sjögren, Tove and Thunnissen, Marjolein and Ursby, Thomas and Obiols‐Rabasa, Marc and Larsson, Magnus and Mueller, Uwe and Krojer, Tobias}},
  issn         = {{2702-4288}},
  language     = {{eng}},
  month        = {{02}},
  number       = {{1}},
  publisher    = {{Wiley-VCH Verlag}},
  series       = {{Applied Research}},
  title        = {{FragMAX Facility for Crystallographic Fragment and Ligand Screening at MAX IV}},
  url          = {{http://dx.doi.org/10.1002/appl.202400263}},
  doi          = {{10.1002/appl.202400263}},
  volume       = {{4}},
  year         = {{2025}},
}