ArticleJournal of biomolecular NMR2020
CcpNmr AnalysisScreen, a new software programme with dedicated automated analysis tools for fragment-based drug discovery by NMR.
Article in Journal of biomolecular NMR, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Solution NMR study of the titin I-band IgI domain I82 shows unusual conformational dynamics.Journal of biomolecular NMR · 2026Article
- CASMDB: An Open-Source Database of Metabolite Annotation Data for 1DAnalytical chemistry · 2026Article
- The NMR Exchange Format (NEF): Specification and Applications.bioRxiv : the preprint server for biology · 2026Article
- Calcium Competitive Inhibition of Langerin by Thiazolopyrimidinones.Journal of medicinal chemistry · 2025Article
- Biophysical and Structural Characterization of the Interaction between Human Galectin-3 and the Lipopolysaccharide fromInternational journal of molecular sciences · 2024Article
- Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1β.Nature communications · 2023Article
- Fragment-to-Lead Medicinal Chemistry Publications in 2020.Journal of medicinal chemistry · 2022Review
- Fragment-Based Drug Discovery by NMR. Where Are the Successes and Where can It Be Improved?Frontiers in molecular biosciences · 2022Article
- NMR in pharmaceutical discovery and development.Journal of biomolecular NMR · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Fragment-based drug discovery or FBDD is one of the main methods used by industry and academia for identifying drug-like candidates in early stages of drug discovery. NMR has a significant impact at any stage of the drug discovery process, from primary identification of small molecules to the elucidation of binding modes for guiding optimisations. The essence of NMR as an analytical tool, however, requires the processing and analysis of relatively large amounts of single data items, e.g. spectra, which can be daunting when managed manually. One bottleneck in FBDD by NMR is a lack of adequate and well-integrated resources for NMR data analysis that are freely available to the community. Thus, scientists typically resort to manually inspecting large datasets and relying predominantly on subjective interpretations. In this manuscript, we present CcpNmr AnalysisScreen, a software package that provides computational tools for automated analysis of FBDD data by NMR. We outline how the quality of collected spectra can be evaluated quickly, and how robust workflows can be optimised for reliable and rapid hit identification. With an intuitive graphical user interface and powerful algorithms, AnalysisScreen enables easy analysis of the large datasets needed in the early process of drug discovery by NMR.
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Registered trials
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