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- W2034333506 abstract "We have developed homology models of the acetylcholine muscarinic receptors M1R–M5R, based on the β2-adrenergic receptor crystal as the template. This is the first report of homology modeling of all five subtypes of acetylcholine muscarinic receptors with binding sites optimized for ligand binding. The models were evaluated for their ability to discriminate between muscarinic antagonists and decoy compounds using virtual screening using enrichment factors, area under the ROC curve (AUC), and an early enrichment measure, LogAUC. The models produce rational binding modes of docked ligands as well as good enrichment capacity when tested against property-matched decoy libraries, which demonstrates their unbiased predictive ability. To test the relative effects of homology model template selection and the binding site optimization procedure, we generated and evaluated a naı̈ve M2R model, using the M3R crystal structure as a template. Our results confirm previous findings that binding site optimization using ligand(s) active at a particular receptor, i.e. including functional knowledge into the model building process, has a more pronounced effect on model quality than target–template sequence similarity. The optimized M1R–M5R homology models are made available as part of the Supporting Information to allow researchers to use these structures, compare them to their own results, and thus advance the development of better modeling approaches." @default.
- W2034333506 created "2016-06-24" @default.
- W2034333506 creator A5007469197 @default.
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- W2034333506 creator A5085784277 @default.
- W2034333506 creator A5087866435 @default.
- W2034333506 date "2013-12-23" @default.
- W2034333506 modified "2023-10-18" @default.
- W2034333506 title "Homology Modeling of Human Muscarinic Acetylcholine Receptors" @default.
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- W2034333506 doi "https://doi.org/10.1021/ci400502u" @default.
- W2034333506 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24328076" @default.
- W2034333506 hasPublicationYear "2013" @default.
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