ChemGPS-NPWeb: chemical space navigation online Export

@article{citeulike:3785192, abstract = {Abstract\ \ Internet has become a central source for information, tools, and services facilitating the work for medicinal chemists and drug discoverers worldwide. In this paper we introduce a web-based public tool, ChemGPS-NPWeb (http://chemgps.bmc.uu.se), for comprehensive chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. In this study it is demonstrated how ChemGPS-NPWeb can assist in interpreting results from two large datasets tested for activity in biological assays for pyruvate kinase and Bcl-2 family related protein interactions, respectively. Furthermore, a more than 30-year-old suggestion of ” chemical similarity” between the natural pigments betalains and muscaflavins is tested.}, author = {Ros\'{e}n, Josefin and L\"{o}vgren, Anders and Kogej, Thierry and Muresan, Sorel and Gottfries, Johan and Backlund, Anders}, citeulike-article-id = {3785192}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/s10822-008-9255-y}, citeulike-linkout-1 = {http://www.springerlink.com/content/c1626r7mkj458q28}, doi = {10.1007/s10822-008-9255-y}, journal = {Journal of Computer-Aided Molecular Design}, keywords = {cheminformatics, clustering}, posted-at = {2009-02-15 19:21:18}, priority = {2}, title = {ChemGPS-NPWeb: chemical space navigation online}, url = {http://dx.doi.org/10.1007/s10822-008-9255-y} }

TY - JOUR ID - citeulike:3785192 L3 - citeulike-article-id:3785192 N2 - Abstract  Internet has become a central source for information, tools, and services facilitating the work for medicinal chemists and drug discoverers worldwide. In this paper we introduce a web-based public tool, ChemGPS-NPWeb (http://chemgps.bmc.uu.se), for comprehensive chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. In this study it is demonstrated how ChemGPS-NPWeb can assist in interpreting results from two large datasets tested for activity in biological assays for pyruvate kinase and Bcl-2 family related protein interactions, respectively. Furthermore, a more than 30-year-old suggestion of “chemical similarity” between the natural pigments betalains and muscaflavins is tested. JF - Journal of Computer-Aided Molecular Design TI - ChemGPS-NPWeb: chemical space navigation online KW - cheminformatics KW - clustering AU - Rosén, Josefin AU - Lövgren, Anders AU - Kogej, Thierry AU - Muresan, Sorel AU - Gottfries, Johan AU - Backlund, Anders UR - http://dx.doi.org/10.1007/s10822-008-9255-y ER -