Transformative Utility of InChIKey Searching in the Mother of all Databases
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From BioIT Workshop "A Bar Code for Chemical Structures: Using the InChI to Transform Connectivity between Chemistry, Biology, Biomedicine and Drug Discovery" ...
From BioIT Workshop "A Bar Code for Chemical Structures: Using the InChI to Transform Connectivity between Chemistry, Biology, Biomedicine and Drug Discovery"
Update June. Workshop attendees had access to all the slide sets via CHI. Some are on slideshare (e.g. from Antony Williams) but I have merged the sets into a PDF in the figshare link above.
Abstract: Google indexing of the InChIKey (IK) has turned the web into a de facto chemical database with well over 50 million unique entries (PMID:23399051). The first block of the IK encodes molecular skeleton that can be used to give maximum recall of related structures. For example, Google searching XUKUURHRXDUEBC from atorvastatin displays ~200 low-redundancy links in ~0.3 sec with a low false-positive rate . These include most major databases and less familiar but valuable sources. The simplicity of the IK makes it useful for those less familiar with chemical searching. Advanced Google Search can be used to filter results, image searching gives complementary coverage and there are also hits in Google Scholar. IK searching thus becomes powerfully enabling for reciprocal document-to-database joins from legacy text tombs including over 50 years of biology < > chemistry. Open tools such as chemicalize.org can generate of IKs from patents, papers, abstracts or web pages. Open Drug Discovery data on tested, synthesized or even proposed compounds, can be globally connected in real-time by surfacing IKs in open laboratory notebooks, Wikis, blogs, Twitter, figshare etc. Following the ChemSpider precedent the IUPHAR/GTP database offers users IK Google searches from all ligand entries including peptides.
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