ArticleJournal of medicinal chemistry2012
Toward rational fragment-based lead design without 3D structures.
Article in Journal of medicinal chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- Cromolyn as a novel pharmacophore of the Zα domain of the RNA-editing enzyme ADAR1p150.Protein science : a publication of the Protein Society · 2025Article
- Biophysical Survey of Small-Molecule β-Catenin Inhibitors: A Cautionary Tale.Journal of medicinal chemistry · 2022Review
- Applications of Solution NMR in Drug Discovery.Molecules (Basel, Switzerland) · 2021Review
- Diversity-Oriented Synthesis as a Strategy for Fragment Evolution against GSK3β.ACS medicinal chemistry letters · 2016Article
- Considerations of Protein Subpockets in Fragment-Based Drug Design.Chemical biology & drug design · 2016Article
- NMR contributions to structural dynamics studies of intrinsically disordered proteins.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2014Review
- Protonation-dependent conformational variability of intrinsically disordered proteins.Protein science : a publication of the Protein Society · 2013Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Fragment-based lead discovery (FBLD) has become a prime component of the armamentarium of modern drug design programs. FBLD identifies low molecular weight ligands that weakly bind to important biological targets. Three-dimensional structural information about the binding mode is provided by X-ray crystallography or NMR spectroscopy and is subsequently used to improve the lead compounds. Despite tremendous success rates, FBLD relies on the availability of high-resolution structural information, still a bottleneck in drug discovery programs. To overcome these limitations, we recently demonstrated that the meta-structure approach provides an alternative route to rational lead identification in cases where no 3D structure information about the biological target is available. Combined with information-rich NMR data, this strategy provides valuable information for lead development programs. We demonstrate with several examples the feasibility of the combined NMR and meta-structure approach to devise a rational strategy for fragment evolution without resorting to highly resolved protein complex structures.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.