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Company Info

Software development & product company since 1997. Started by developing EMR systems for hospitals and have since expanded our services/products. Vertical Markets = SkunkTracks, SkunkVault, iContact Biotech/Pharma = iColony, iDNA, CellLines, iChem. Company Info.

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Company Info

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  1. Software development & product company since 1997. • Started by developing EMR systems for hospitals and have since expanded our services/products. • Vertical Markets = SkunkTracks, SkunkVault, iContact • Biotech/Pharma = iColony, iDNA, CellLines, iChem Company Info ChemAxon UGM Sept/09

  2. A JChem Webservices Application using Adobe Flex Julio Carneiro - Skunkwerks Software Inc ChemAxon UGM Sept/09

  3. Outline The problem we faced • Our context • Why Adobe Flex • Why JChem and why WebServices • Our solution How we did it • Demo • Behind the scenes Q & A ChemAxon UGM Sept/09

  4. First, a bit of history • Client was using ChemOffice • Our preference was to use clients’ existing software • ChemOffice does not integrate well with existing high throughput screening. • Chose ChemAxon due to excellent technical support and "open" architecture. • ChemAxon does all the "heavy lifting” for us – we are not chemists. • Our solution provides the "glue", user interface, and company wide access. ChemAxon UGM Sept/09

  5. The Problem & Context • Key feature was to implement sub-structure searching. • Needed to implement searches over multiple modules. • Solution required web access. Solution had to be Web based (RIA). ChemAxon UGM Sept/09

  6. Why Adobe Flex • Existing Application based in Adobe Flex • Very powerful RIA framework • Easy to interface with WebServices ChemAxon UGM Sept/09

  7. Why JChem & WebServices • Marvin already used in the application • Flex interfaces easily with WebServices • Interlink JChem Base to existing database was fairly easy ChemAxon UGM Sept/09

  8. Our Solution Jchem WebServices CDRD Web Server Flex Application CDRD Database Jchem Base Update Chemicals ChemAxon UGM Sept/09

  9. How we did it Demo… ChemAxon UGM Sept/09

  10. Behind the Scenes... • Many Servers In Play... • CDRD Database Server • CDRD Web Server • JChem Server • JChem Base • JChemWebservices server • Tomcat ChemAxon UGM Sept/09

  11. Behind the Scenes… Jchem WebServices CDRD Web Server Flex Application CDRD Database Jchem Base Update Chemicals ChemAxon UGM Sept/09

  12. Behind the Scenes... • JChem Base Integration • Databases are kept in sync • One way only updates • SMILES only sent to JChem Base • Databases linked by cd_CDRDID extra field ChemAxon UGM Sept/09

  13. Behind the Scenes New compound(s) Vendor Library Register Own CDRD Library Add to Database Jchem Base Add to JChem Database ChemAxon UGM Sept/09

  14. Behind the Scenes... • Search Dialog in Flex calls runCompleteSearch() • SMILES used for search • Returned fields include cd_CDRDID ChemAxon UGM Sept/09

  15. Behind the Scenes... • Results presented on a list • cd_CDRDID gives the link to the Screening Library records • Structure image pulled via JChemWebservices JSP call ChemAxon UGM Sept/09

  16. Issues we faced • Flex has issues with JChem Webservices WSDL • close() declared as returning version info(!) • had to tweak the WSDL manually • MolConvertWA did not support PNG export • had to use extra JSP call to get the structure image • fixed in 5.2.3 ChemAxon UGM Sept/09

  17. Conclusion Client response was exceptionally positive. Now in discussions with other clients that require a similar solution to high throughput screening/chemistry problems. ChemAxon has provided excellent technical support. ChemAxon UGM Sept/09

  18. Q & A ChemAxon UGM Sept/09

  19. Thank You! ChemAxon UGM Sept/09

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