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Cited by 293

The DOI matches its Crossref record; 56 of the 56 references it cites were found in a registry or an index.

Protein‐based virtual screening of chemical databases. II. Are homology models of g‐protein coupled receptors suitable targets?

Bissantz, Caterina, Bernard, Philippe, Hibert, Marcel, Rognan, Didier·2003·Proteins: Structure, Function, and Bioinformatics
DOI 10.1002/prot.10237
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Abstract

The aim of the current study is to investigate whether homology models of G‐Protein‐Coupled Receptors (GPCRs) that are based on bovine rhodopsin are reliable enough to be used for virtual screening of chemical databases. Starting from the recently described 2.8 Å‐resolution X‐ray structure of bovine rhodopsin, homology models of an “antagonist‐bound” form of three human GPCRs (dopamine D3 receptor, muscarinic M1 receptor, vasopressin V1a receptor) were constructed. The homology models were used to screen three‐dimensional databases using three different docking programs (Dock, FlexX, Gold) in combination with seven scoring functions (ChemScore, Dock, FlexX, Fresno, Gold, Pmf, Score). Rhodopsin‐based homology models turned out to be suitable, indeed, for virtual screening since known antagonists seeded in the test databases could be distinguished from randomly chosen molecules. However, such models are not accurate enough for retrieving known agonists. To generate receptor models better suited for agonist screening, we developed a new knowledge‐ and pharmacophore‐based modeling procedure that might partly simulate the conformational changes occurring in the active site during receptor activation. Receptor coordinates generated by this new procedure are now suitable for agonist screening. We thus propose two alternative strategies for the virtual screening of GPCR ligands, relying on a different set of receptor coordinates (antagonist‐bound and agonist‐bound states). Proteins 2003;50:5–25. © 2002 Wiley‐Liss, Inc.

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Metadata

Authors
Bissantz, C., Bernard, P., Hibert, M., & Rognan, D.
Venue
Proteins: Structure, Function, and Bioinformatics
Publisher
Wiley
Published
2002-11-07
Volume
50
Issue
1
Pages
5-25
ISSN
  • 0887-3585 (ISSN-L)
  • 1097-0134
DOI
10.1002/prot.10237
OpenAlex
W2146239303
Cited by
293
References
56
FWCI
27.32
Type
journal article
Language
en
Open access
closed

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