Achievement

AA NSF ChemGen IGERT Program broad achievement is the development of ChemMine, a database for chemi-informatics research (http://bioweb.ucr.edu/ChemMineV2/). Guided by Thomas Girke, IGERT associates Cao and Charisi improved ChemMine by designing ChemMineR, an open-source compound mining framework that uses the R programming tools (http://bioweb.ucr.edu/ChemMineV2/chemminer/). Important functions include compound similarity searches, clustering, and sub-structures analyses. This year, Cao developed an algorithm for vastly accelerated similarity searches and clustering of compound databases with millions of entries. Workshops are regularly held on use of ChemMine and its tools, which are attended by IGERT fellows, other UCR researchers, national and international collaborators. ChemMine has received ~200,000 hits since 1/1/2008. IGERT fellows unanimously find ChemMine essential for their research.