EUGM 2013 - Andras Stracz (ChemAxon) - ChemAxon Plexus: A desktop application using web technology


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We introduce ChemAxon Plexus, a new web application that integrates ChemAxon’s discovery tools into a clean and user friendly desktop tool for chemists. Launch features focus on compound library design and the tools supporting this; database management, chemical searching, library enumeration, phys-chem property calculation, virtual synthesis and similarity searching. We describe the integration of existing products, and a fresh take on their user interfaces to make them easier to use while keeping the essence and utility intact. We demo Plexus and its simplified Markush structure editor, a user interface for virtual screening and how effortless reaction setup can be.

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EUGM 2013 - Andras Stracz (ChemAxon) - ChemAxon Plexus: A desktop application using web technology

  1. 1. chemicalize.orgAndras Stracz
  2. 2. chemicalize.orgContent discoveryUtilityUI prototyping
  3. 3. - ContentChem Search databaseWebpage Viewer usage18kusers423.000webpages642.000names378.000structures
  4. 4. - Content qualityin PubChem: 90k novel structures citations since 2012
  5. 5. - Utilityarticle in JChemInf by Christopher Southan andAndras Stracz, DOI:10.1186/1758-2946-5-20... demonstrates the utility of forthe exploration of chemical structure connectivitybetween documents and databases ...... flexibility to extract text from any internal,external or Web source. It synergizes with otheropen tools ...
  6. 6. - UIreview in JCIM by Matt Swain, Univ. CambridgeDOI: 10.1021/ci300046g:... the intuitive interface lends itself well to learning by trying...... the simplicity of this interface ... is quite refreshing is common to be bombarded by long forms withdozens of options ...
  7. 7. - mobile● mobile traffic is growing● keep experimenting● apps:○ native feel○ performance○ unlock new features● building on the existing mobile site
  8. 8. - mobile apps● grab the app in the Play Store● coming soon to iTunes
  9. 9. Introducing Plexus
  10. 10. PlexusVersatile● Thin client, web service base● Deployable in all scenarios○ PC/Mac○ internal network○ external partners○ cloud
  11. 11. PlexusVersatileUser friendly● design: consistent web app look & feel● high visibility of important actions● layout: clear and structured, fluid● UX: fast, streamlined, intuitive solutions● Marvin for JavaScript fits perfectly
  12. 12. PlexusVersatileWorkflow orienteddiscovery toolUser friendly● Focus: Library design● Modular
  13. 13. Data table● table view for your data, expected features● import:○ any chemical structure file format○ office documents● export:○ any chemical structure file format○ JChem for Excel workbook● fast, looks great● easily add phys-chem properties
  14. 14. Enumeration● new editor interface○ key issue: 1 canvas is not enough○ edit parts of the Markush structure in separate editors○ structure issues can be isolated to pieces○ works well with small and large libraries● interactive preview of enumerated structures
  15. 15. Searching● full coverage of JChem search options● default Standardizer config included● easy access to virtual screening○ structural similarity○ pharmacophore similarity○ close analog searching and scaffold hopping● includes Marvin for JavaScript, our newlightweight editor● UI reworked to split basic and advanced options
  16. 16. Details view● form view● Calculator Plugins○ structures with incremental result values○ property lists○ charts
  17. 17. Current coverage● Document to Structure● JChem Base● Standardizer● Markush Enumeration● Calculator Plugins● Screen● Marvin Applet, Marvin for JavaScript
  18. 18. Roadmap● project and user management● virtual synthesis with Reactor● clustering with JKlustor● data visualization
  19. 19. Thanks!