The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Ligand discovery from a dopamine D3 receptor homology model and crystal structure
Open accessAbstract
G-Protein coupled receptors (GPCRs) are intensely studied as drug targets and for their role in signaling. With the determination of the first crystal structures, interest in structure-based ligand discovery has increased. Unfortunately, most GPCRs lack experimental structures. The determination of the D3 receptor structure, and a community challenge to predict it, enabled a fully prospective comparison of ligand discovery from a modeled structure versus that of the subsequently released crystal structure. Over 3.3 million molecules were docked against a homology model, and 26 of the highest ranking were tested for binding. Six had affinities from 0.2 to 3.1μM. Subsequently, the crystal structure was released and the docking screen repeated. Of the 25 compounds selected, five had affinities from 0.3 to 3.0μM. One of the novel ligands from the homology model screen was optimized for affinity to 81nM. The feasibility of docking screens against modeled GPCRs more generally is considered.
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Cites
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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Self-citationHow many drug targets are there?
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Benchmarking sets for molecular docking.
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Cited by
Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Mysinger, M. M., Carchia, M., Irwin, J. J., & Shoichet, B. K. (2012) · Journal of Medicinal Chemistry · doi:10.1021/jm300687e · Cited by 2,412
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Self-citationUltra-large library docking for discovering new chemotypes
Lyu, J., Wang, S., Balius, T. E., Singh, I., Levit, A., Moroz, Y. S., O’Meara, M. J., Che, T., Algaa, E., Tolmachova, K., et al. (2019) · Nature · doi:10.1038/s41586-019-0917-9 · Cited by 998
Self-citationStructural Features for Functional Selectivity at Serotonin Receptors
Wacker, D., Wang, C., Katritch, V., Han, G. W., Huang, X.-P., Vardy, E., McCorvy, J. D., Jiang, Y., Chu, M., Siu, F. Y., et al. (2013) · Science · doi:10.1126/science.1232808 · Cited by 664
Self-citationHow Ligands Illuminate GPCR Molecular Pharmacology
Wacker, D., Stevens, R. C., & Roth, B. L. (2017) · Cell · doi:10.1016/j.cell.2017.07.009 · Cited by 560
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Metadata
- Authors
- Carlsson, J., Coleman, R. G., Setola, V., Irwin, J. J., Fan, H., Schlessinger, A., Sali, A., Roth, B. L., & Shoichet, B. K.
- Venue
- Nature Chemical Biology
- Published
- 2011-09-18
- Volume
- 7
- Issue
- 11
- Pages
- 769-778
- ISSN
- 1552-4450 (ISSN-L)
- 1552-4469
- OpenAlex
- W2043209972
- Cited by
- 308
- References
- 3
- FWCI
- 40.96
- Type
- journal article
- Language
- en
- Open access
- green
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