The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H 1 Receptor
Open accessAbstract
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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Self-citationImpact of GPCR Structures on Drug Discovery
Congreve, M., de Graaf, C., Swain, N. A., & Tate, C. G. (2020) · Cell · doi:10.1016/j.cell.2020.03.003 · Cited by 375
Self-citationLatest developments in molecular docking: 2010–2011 in review
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KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space
van Linden, O. P. J., Kooistra, A. J., Leurs, R., de Esch, I. J. P., & de Graaf, C. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm400378w · Cited by 298
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Molecular characterization of human melanocortin-5 receptor ligand-receptor interaction
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Pallante, L., Cannariato, M., Androutsos, L., Zizzi, E. A., Bompotas, A., Hada, X., Grasso, G., Kalogeras, A., Mavroudi, S., Di Benedetto, G., et al. (2024) · Scientific Reports · doi:10.1038/s41598-024-56893-7 · Cited by 12
Metadata
- Authors
- de Graaf, C., Kooistra, A. J., Vischer, H. F., Katritch, V., Kuijer, M., Shiroishi, M., Iwata, S., Shimamura, T., Stevens, R. C., de Esch, I. J. P., & Leurs, R.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-11-07
- Volume
- 54
- Issue
- 23
- Pages
- 8195-8206
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2026501736
- Cited by
- 204
- References
- 3
- FWCI
- 20.93
- Type
- journal article
- Language
- en
- Open access
- green
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