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Distributed Drug Discovery Database Development and Dissemination (D 6 )

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Presentation on theme: "Distributed Drug Discovery Database Development and Dissemination (D 6 )"— Presentation transcript:

1 Distributed Drug Discovery Database Development and Dissemination (D 6 )

2 Outline Database Preparation: Entry of reagents in database Generate combinatorial products Entry of synthesized product information Release: Web application to enable data entry/searching of D 3 database Workflow environment to support pipelining of tasks involving D 3 database Web Services to facilitate integration with other resources (e.g. PubChem)

3 D6D6 Entry of reagents in database –Registry number –PubChem, CAS # –Molecular Formula –Structure(SMILES) –Molecular Weight –Manufacturer

4 D6D6 Generate combinatorial products –Software to use? ChemDraw Digital Computing Freeware(Livingston, MLI)( UNC?)

5 Database Breakdown

6 D6D6 Entry of synthesized product information –%purity –LC-MS data –Lot number (Multiple trials) –Vial # –Lab location –Unique product registry number

7 D6D6 Package as web client applications –Java –.Net

8 D6D6 Use workflow environment tools –Taverna –SciBios

9 D6D6 Utilize web services to integrate with other resources (e.g. PubChem) –SOAP –WSDL etc.


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