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20 th anniversary Serving drug discovery with cutting-edge - PowerPoint PPT Presentation

Aug 18, 2023 •364 likes •506 views

20 th anniversary Serving drug discovery with cutting-edge software Dra Barna, PhD Application Scientist Live Chemistry in Microsoft Office Structure representation Chemical search R-group decomposition Import from files or databases

  1. 20 th anniversary Serving drug discovery with cutting-edge software

  2. Dóra Barna, PhD Application Scientist Live Chemistry in Microsoft Office

  3. Structure representation Chemical search R-group decomposition Import from files or databases Naming and text conversion SAR-matrix generation Virtual library enumeration Physico-chemical properties

  4. JChem for Office Live molecules • Import from several sources • Chemical intelligence • Pre-defined display settings • for easy reporting Well-known environment •

  5. Import Chemical file • Relational database • JChem Web Services • Instant JChem, Plexus Suite • N2S and S2N conversion • Extracts structures from • documents

  6. Property calculations Elemental analysis • Protonation, partitioning • H-bond donor/acceptor • Isomers, tautomers • Topology, geometry • Drug-likeness filters • Charge •

  7. Chemical search Substructure • Full structure • Duplicate • Superstructure • Similarity • Search options • Hit alignment •

  8. Virtual library generation Reaction-based library • enumeration Reactivity and selectivity • prediction via empirical smart rules

  9. SAR-analysis Decompose your molecules • SAR-matrix • Heat map • Report in PowerPoint •

  10. Reporting Pre-defined display options • Unified structure layout • Reports with „ live ” molecules • Shareable files •

  11. Live demo

  12. ?

  13. THANK YOU dbarna@chemaxon.com

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