(c) 2009, JKW, miningdrugs.blogspot.com

Bridging chemistry islands to the web data silo

Mining Drug Spacehttp://miningdrugs.blogspot.com

Jörg Kurt Wegner, PhD2009-03-22

(c) 2009, JKW, miningdrugs.blogspot.com

One upon a time there was a lonely compound on a data island ...

(c) 2009, JKW, miningdrugs.blogspot.com

... with an identity crisis...

The compound felt lonely, isolated, and unimportantnobody had given it a name.nobody had builded a bridge to it.nobody had showed it the world outside.

The compound named itself O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4

an old traditional name taken from his SMILES tribe

(c) 2009, JKW, miningdrugs.blogspot.com

... underappreciated by a lost expedition ...

An ancient explorer found the compound and told the king on the CAS continent about the island, the tribe, and the compound. The king was too important to listen.

Since the compound had a complicated name the explorer called it just CAS x666, locked the knowledge up*, and Innova7ion, a small emerging tribe, never heard about it.

* Beside, the compound was still unhappy, and hoping for being able to find friends and a purpose in the world.

(c) 2009, JKW, miningdrugs.blogspot.com

... and the evolution was going on ignoring the compound ...

Many other continents and islands evolved and were growing, but inbreeding made their compounds weak.

Only the Innova7ion tribe was using boats to visit other closeby islands andsometimes evolution created completely new chemical entities. Some, which shared even similar interests to O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4, but nobody told any of both sides, they did not know.

(c) 2009, JKW, miningdrugs.blogspot.com

... then more bridges were created ...

The Innova7ion tribelost much of their folk, because their boats were not safe. Compound sharing was risky and dangerous at that time, still they kept doing it.

Still, they believed in making the world better,they started building bridges, a safer and more efficient way to communicate to islands. Since many islands used many different compound names, the IUPAC decided to help in providing a publicly accepted naming to every compound.

(c) 2009, JKW, miningdrugs.blogspot.com

... and through bridges the compound KGFYHTZWPPHNLQ found its purpose ...

(c) 2009, JKW, miningdrugs.blogspot.com

... now the compound is happy, it is helping people and having friends ...

(c) 2009, JKW, miningdrugs.blogspot.com

... hoping to see the in the future the whole planet and even universe ...

... for helping even more people.

(c) 2009, JKW, miningdrugs.blogspot.com

Referenceshttp://miningdrugs.blogspot.com/2006/10/bounded-rational-drug-design.html http://depth-first.com/articles/2007/02/19/google-for-molecules-with-inchimatic http://depth-first.com/articles/2007/03/05/why-the-web-isnt-ready-for-chemistry http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification http://en.wikipedia.org/wiki/International_Chemical_Identifier http://www.chemspider.com/blog/the-inchi-resolver-goes-live-in-time-for-the-acs-meeting.htmlhttp://inchis.chemspider.comhttp://www.nature.com/press_releases/nchem.htmlhttp://miningdrugs.blogspot.com/2009/03/reflect-annotate-protein-and-small.htmlhttp://www.chemmantis.com/http://blogs.nature.com/thescepticalchymist/2008/05/jj_day_98_service_with_a_simpl.htmlhttp://chem-bla-ics.blogspot.com/2009/03/nature-chemistry-improves-publishing.htmlhttp://chem-bla-ics.blogspot.com/2008/05/re-what-should-nature-chemistry-paper.htmlhttp://www.elseviergrandchallenge.comhttp://miningdrugs.blogspot.com/2009/03/drug-design-paradigms-get-involved-in.htmlhttp://en.wikipedia.org/wiki/File:Terrestrial_planet_size_comparisons.jpg