Bridging Bioinformatics and Chem(o)informatics. Gary Wiggins School of Informatics Indiana University [email protected] Yan He (SLIS MLS Student) Meredith Saba (SLIS MLS Student). Provocative Thought.
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“While much bioscience is published with the knowledge that machines will be expected to understand at least part of it, almost all chemistry is published purely for humans to read.”
--Thom Kauffman interview in ACS LiveWire, March 2005, 7.3. http://pubs.acs.org/4librarians/livewire/2006/7.3/profile.html
-- Geoff Hutchison, it’s a puzzle blog, 2005-01-05
~14,000 gene expression values
60 cell lines
Cell lines can be clustered based on gene expression similarity
Compounds can be clustered based on similarity of profile
across cell lines, or by chemical structure fingerprint similarity
Available web services
Visual depiction of workflow
“The future of chemistry depends on the automated analysis of chemical knowledge, combining disparate data sources in a single resource, such as the World-Wide Molecular Matrix, which can be analysed using computational techniques to assess and build on these data.”