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II-PIC 2017: Product Presentation ChemAxon

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II-PIC 2017: Product Presentation ChemAxon

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II-PIC 2017: Product Presentation ChemAxon

  1. 1. Markush Techology and Chemical Data Curation Surojit Sadhu 1st International Indian Patent Information Conférence Bangalore, 2-3 Nov, 2017
  2. 2. Outline • The ‘Naming’ Family • ChemCurator • Markush Technology
  3. 3. THE ‘NAMING’ FAMILY
  4. 4. The ‘Naming’ Family • Convert Structures to IUPAC and Common Names (Structure to Name ) • Convert Names to Structures (Name to Structure ) • Extract Structures from Documents (Document to Structure) • Display Documents in a web browser (Document Annotator) • Extract and Index structures in Shared drives and Folders (ChemLocator) Supported Languages: English, Chinese & Japanese Inbuilt Chemical OCR error correction feature
  5. 5. Structure <> Name
  6. 6. Document to Structure • Detects and extracts Chemical Structures • Supports PDF, MS office docs, txt, html, xml, etc • Process a whole document or a single page or a paragraph • API available.
  7. 7. Document Annotator Input: HTML, XML, Text or PDF Output: HTML, with Chemical structures highlighted
  8. 8. Chemical Indexing and Searching Documents Structure Database Marvin JS Search ResultsHTML Annotated Document Document Annotator D2S JChem JChem
  9. 9. ChemLocator Discover the hidden chemical knowledge in documents, regardless whether they are located on local computer, network share or in the Cloud (Google Drive, OneDrive, DropBox, SharePoint Online, Office 365).
  10. 10. CHEMCURATOR
  11. 11. ChemCurator ● Computer assisted document curation and analysis ● Extract compounds, Markush structures and related assay data. ● Simply drag-and-drop recognized structures and fragments to populate R- groups, and quickly re-assemble the Markush structures according to the claim ● Use extracted exemplified structures for Markush validation
  12. 12. Compounds extraction view Compound listCompound list Project explorerProject explorer Annotated documentAnnotated document Selected structuresSelected structures
  13. 13. Markush extraction view Markush editorMarkush editor Example structuresExample structures Annotated documentAnnotated document Selected structuresSelected structures Structure checkerStructure checker
  14. 14. General document curation ● Files (XML, PDF, HTML) ● Google Patents ● IFI CLAIMS ● Images (CLiDE & OSRA)
  15. 15. MARKUSH TECHNOLOGY
  16. 16. ● R-groups ● Atom lists ● Bond lists ● Position variations ● Link nodes ● Repeating units ● Homology groups Markush Representation
  17. 17. Markush technologies ● Search ● Enumeration ● Hit visualization ● Non-hit visualization ● Overlap ● Composer
  18. 18. Automatic Markush generation Applications • patent drafting • combinatorial libraries: representation & analysis
  19. 19. Automatic Markush generation Task • generate Markush from a list of compounds • it should represent: • all input molecules • other similar molecules (structural combinations)
  20. 20. Example for Markush generation
  21. 21. ChemAxon provides solutions for: • Naming Technology • Data Curation from Patents and other documents • Markush Technology • Data Management tools. Summary
  22. 22. THANK YOU surojit@adventinformatics.com

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