Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Export

@article{citeulike:3380787, abstract = {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 11beta-hydroxysteroid dehydrogenase type 1 with activity in cells guided by SCONP and protein structure similarity clustering. 11beta-hydroxysteroid dehydrogenase type 1 is a target in the development of new therapies for the treatment of diabetes, the metabolic syndrome, and obesity.}, author = {Koch, Marcus A. and Schuffenhauer, Ansgar and Scheck, Michael and Wetzel, Stefan and Casaulta, Marco and Odermatt, Alex and Ertl, Peter and Waldmann, Herbert}, citeulike-article-id = {3380787}, citeulike-linkout-0 = {http://dx.doi.org/10.1073/pnas.0503647102}, citeulike-linkout-1 = {http://www.pnas.org/content/102/48/17272.abstract}, citeulike-linkout-2 = {http://www.pnas.org/content/102/48/17272.full.pdf}, citeulike-linkout-3 = {http://view.ncbi.nlm.nih.gov/pubmed/16301544}, citeulike-linkout-4 = {http://www.hubmed.org/display.cgi?uids=16301544}, day = {29}, doi = {10.1073/pnas.0503647102}, issn = {0027-8424}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, month = {November}, number = {48}, pages = {17272--17277}, posted-at = {2008-10-06 23:11:40}, priority = {2}, title = {Charting biologically relevant chemical space: a structural classification of natural products (SCONP).}, url = {http://dx.doi.org/10.1073/pnas.0503647102}, volume = {102}, year = {2005} }

TY - JOUR ID - citeulike:3380787 L3 - citeulike-article-id:3380787 N2 - 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 11beta-hydroxysteroid dehydrogenase type 1 with activity in cells guided by SCONP and protein structure similarity clustering. 11beta-hydroxysteroid dehydrogenase type 1 is a target in the development of new therapies for the treatment of diabetes, the metabolic syndrome, and obesity. IS - 48 JF - Proceedings of the National Academy of Sciences of the United States of America SN - 0027-8424 EP - 17277 TI - Charting biologically relevant chemical space: a structural classification of natural products (SCONP). VL - 102 SP - 17272 AU - Koch, Marcus AU - Schuffenhauer, Ansgar AU - Scheck, Michael AU - Wetzel, Stefan AU - Casaulta, Marco AU - Odermatt, Alex AU - Ertl, Peter AU - Waldmann, Herbert PY - 2005/11/29/ UR - http://dx.doi.org/10.1073/pnas.0503647102 ER -