The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
Open accessAbstract
The identification of small molecules that fall within the biologically relevant subfraction of vast chemical space is of utmost importance to chemical biology and medicinal chemistry research. The prerequirement of biological relevance to be met by such molecules is fulfilled by natural product-derived compound collections. We report a structural classification of natural products (SCONP) as organizing principle for charting the known chemical space explored by nature. SCONP arranges the scaffolds of the natural products in a tree-like fashion and provides a viable analysis- and hypothesis-generating tool for the design of natural product-derived compound collections. The validity of the approach is demonstrated in the development of a previously undescribed class of selective and potent inhibitors of 11β-hydroxysteroid dehydrogenase type 1 with activity in cells guided by SCONP and protein structure similarity clustering. 11β-hydroxysteroid dehydrogenase type 1 is a target in the development of new therapies for the treatment of diabetes, the metabolic syndrome, and obesity.
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Citations
Cites
Glycosides in Medicine: “The Role of Glycosidic Residue in Biological Activity”
Kren, V., & Martinkova, L. (2001) · Current Medicinal Chemistry · doi:10.2174/0929867013372193 · Cited by 475
Why do we need so many chemical similarity search methods?
Sheridan, R. (2002) · Drug Discovery Today · doi:10.1016/s1359-6446(02)02411-x · Cited by 412
Odermatt, A., Arnold, P., Stauffer, A., Frey, B. M., & Frey, F. J. (1999) · Journal of Biological Chemistry · doi:10.1074/jbc.274.40.28762 · Cited by 190
Self-citation
Cited by
Counting on natural products for drug design
Rodrigues, T., Reker, D., Schneider, P., & Schneider, G. (2016) · Nature Chemistry · doi:10.1038/nchem.2479 · Cited by 1,250
NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products
Kim, H. W., Wang, M., Leber, C. A., Nothias, L.-F., Reher, R., Kang, K. B., van der Hooft, J. J. J., Dorrestein, P. C., Gerwick, W. H., & Cottrell, G. W. (2021) · Journal of Natural Products · doi:10.1021/acs.jnatprod.1c00399 · Cited by 551
A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products
Ertl, P., & Schuhmann, T. (2019) · Journal of Natural Products · doi:10.1021/acs.jnatprod.8b01022 · Cited by 358
Self-citationSmall molecule modulators of protein-protein interactions: selected case studies
Aeluri, M., Chamakuri, S., Dasari, B., Guduru, S. K. R., Jimmidi, R., Jogula, S., & Arya, P. (2014) · Chemical Reviews · doi:10.1021/cr4004049 · Cited by 79
Metadata
- Authors
- Koch, M. A., Schuffenhauer, A., Scheck, M., Wetzel, S., Casaulta, M., Odermatt, A., Ertl, P., & Waldmann, H.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2005-11-21
- Volume
- 102
- Issue
- 48
- Pages
- 17272-17277
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2041620837
- Cited by
- 544
- References
- 3
- FWCI
- 25.10
- Type
- journal article
- Language
- en
- Open access
- green
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- Koch, M. A., Schuffenhauer, A., Scheck, M., Wetzel, S., Casaulta, M., Odermatt, A., Ertl, P., & Waldmann, H. (2005). Charting biologically relevant chemical space: A structural classification of natural products (SCONP). Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.0503647102
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