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FragMAXapp : Crystallographic fragment-screening data-analysis and project-management system

Lima, Gustavo M.A. LU orcid ; Jagudin, Elmir LU ; Talibov, Vladimir O. LU orcid ; Benz, Laila S. ; Marullo, Costantino LU ; Barthel, Tatjana ; Wollenhaupt, Jan ; Weiss, Manfred S. and Mueller, Uwe (2021) In Acta Crystallographica Section D: Structural Biology 77. p.799-808
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... (More)

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.

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author
; ; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
drug discovery, fragment screening, fragment-based lead discovery, high-throughput data analysis, protein crystallography
in
Acta Crystallographica Section D: Structural Biology
volume
77
pages
10 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • scopus:85107435638
  • pmid:34076593
ISSN
2059-7983
DOI
10.1107/S2059798321003818
language
English
LU publication?
yes
id
7b784985-6a15-4c04-aa1a-76ae2c8378a2
date added to LUP
2021-06-22 15:23:38
date last changed
2024-06-15 12:48:25
@article{7b784985-6a15-4c04-aa1a-76ae2c8378a2,
  abstract     = {{<p>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. </p>}},
  author       = {{Lima, Gustavo M.A. and Jagudin, Elmir and Talibov, Vladimir O. and Benz, Laila S. and Marullo, Costantino and Barthel, Tatjana and Wollenhaupt, Jan and Weiss, Manfred S. and Mueller, Uwe}},
  issn         = {{2059-7983}},
  keywords     = {{drug discovery; fragment screening; fragment-based lead discovery; high-throughput data analysis; protein crystallography}},
  language     = {{eng}},
  month        = {{06}},
  pages        = {{799--808}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Acta Crystallographica Section D: Structural Biology}},
  title        = {{FragMAXapp : Crystallographic fragment-screening data-analysis and project-management system}},
  url          = {{http://dx.doi.org/10.1107/S2059798321003818}},
  doi          = {{10.1107/S2059798321003818}},
  volume       = {{77}},
  year         = {{2021}},
}