ArticleJournal of medicinal chemistry2011
Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor.
Article in Journal of medicinal chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 79 papers.
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Who cites it
79 citing papers in PubMed.
- Leveraging fragment-based drug discovery to advance 3D scaffolds into potent ligands: application to the histamine HRSC medicinal chemistry · 2026Article
- Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors.Journal of chemical information and modeling · 2025Article
- GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores.Journal of chemical information and modeling · 2025Article
- Virtual fragment screening for DNA repair inhibitors in vast chemical space.Nature communications · 2025Article
- Probing the Histamine HJournal of medicinal chemistry · 2025Article
- Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?Journal of chemical information and modeling · 2024Article
- Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint.ACS omega · 2024Article
- AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine-associated receptor 1.Science advances · 2024Article
- VirtuousPocketome: a computational tool for screening protein-ligand complexes to identify similar binding sites.Scientific reports · 2024Article
- The Magic Methyl and Its Tricks in Drug Discovery and Development.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Structure-based discovery of nonopioid analgesics acting through the αScience (New York, N.Y.) · 2022Article
- Optimization of Peptide Linker-Based Fluorescent Ligands for the Histamine HJournal of medicinal chemistry · 2022Article
- Effect of Ions and Sequence Variants on the Antagonist Binding Properties of the Histamine HInternational journal of molecular sciences · 2022Article
- Article
- New Chemical Biology Tools for the Histamine Receptor Family.Current topics in behavioral neurosciences · 2022Article
- A practical guide to large-scale docking.Nature protocols · 2021Review
- ProLIF: a library to encode molecular interactions as fingerprints.Journal of cheminformatics · 2021Article
- 2D SIFt: a matrix of ligand-receptor interactions.Journal of cheminformatics · 2021Article
- Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening.Biomolecules · 2021Article
19 more citing papers are in PubMed but not listed here.
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Authors and funding
11 authors.
Funding
Abstract
The recent crystal structure determinations of druggable class A G protein-coupled receptors (GPCRs) have opened up excellent opportunities in structure-based ligand discovery for this pharmaceutically important protein family. We have developed and validated a customized structure-based virtual fragment screening protocol against the recently determined human histamine H(1) receptor (H(1)R) crystal structure. The method combines molecular docking simulations with a protein-ligand interaction fingerprint (IFP) scoring method. The optimized in silico screening approach was successfully applied to identify a chemically diverse set of novel fragment-like (≤22 heavy atoms) H(1)R ligands with an exceptionally high hit rate of 73%. Of the 26 tested fragments, 19 compounds had affinities ranging from 10 μM to 6 nM. The current study shows the potential of in silico screening against GPCR crystal structures to explore novel, fragment-like GPCR ligand space.
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