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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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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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The structure and function of G-protein-coupled receptors
Rosenbaum, D. M., Rasmussen, S. G. F., & Kobilka, B. K. (2009) · Nature · doi:10.1038/nature08144 · Cited by 2,534
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Sadybekov, A. A., Sadybekov, A. V., Liu, Y., Iliopoulos-Tsoutsouvas, C., Huang, X.-P., Pickett, J., Houser, B., Patel, N., Tran, N. K., Tong, F., et al. (2022) · Nature · doi:10.1038/s41586-021-04220-9 · Cited by 417
Self-citationVirtual discovery of melatonin receptor ligands to modulate circadian rhythms
Stein, R. M., Kang, H. J., McCorvy, J. D., Glatfelter, G. C., Jones, A. J., Che, T., Slocum, S., Huang, X.-P., Savych, O., Moroz, Y. S., et al. (2020) · Nature · doi:10.1038/s41586-020-2027-0 · Cited by 298
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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- 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. (2011). Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H 1 Receptor. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm2011589
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