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ICIC 2013 New Product Introductions InfoChem
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ICIC 2013 New Product Introductions InfoChem

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  • 1. 1 / 11 InfoChem GmbH InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 2. 2 / 11 Business Areas Software Services • ICFSE, ICCARTRIDGE, ICCHEMDESK • Project development • ICMAP, CLASSIFY, ICNameRXN • Consulting • ICSYNTH, ICEDIT, ICTOOLS • Database building •… InfoChem Core Technologies Content Data Mining Projects • SPRESIweb, SPRESImobile • Chemical entity recognition • Patents / Structures • Name to structure conversion • Chemisches Zentralblatt • Image to structure conversion Structural Database InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 3. 3 / 11 What‘s going on at InfoChem? Software • ICEDIT • ICSYNTH • Publication about CLASSIFY Content • SPRESImobile Data Mining Projects • Progresses in ChemDraw files to structure/reaction conversion InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 4. 4 / 11 ICEDIT • Structure and reaction editing tool available as application and as applet • Advanced options for the definition of atom query features • Advanced definition of R-groups • Applet in JavaScript/HTML5 o Java independent o better integration into web applications o platform independent for mobile applications InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 5. 5 / 11 ICSYNTH: Concept and Advantages N 1. Pre-processing 12 11 R2 R1 9 10 6 Template (2 levels): 1 14 5 3 2 4 8 7 O 13 Remove bond 1-3 Transform: Remove bond bond between atoms 3 and 5 Make new single between atoms 3 and 6. Remove bond 1-2 Automatic transform extraction (IC /CLASSIFY) Strategies based only on fully algorithmic chemical knowledge Decrease bond order of double bond 2=4 by 1. Transforms Make new single bond between atoms 3 and 4 Make new single bond between atoms 2 and 6. Add group to atom 3: MAP -OH Transform library 2. Synthesis planning Reaction database e. g. SPRESI proprietary databases commercial databases O • Automatic transform generation from any reaction database (large data basis) H H O • Suggestions based on real (analogous) reactions Target molecule • Availability check of precursors in catalogs and databases Reaction 1: Precursor(s) 1 Transform x Lookup stored examples Transform x Transform y • Link to literature/database for the verification of suggested synthesis reactions Precursor(s) 2 Reaction 2: Transform y O H H O ... Reaction n: InfoChem Copyright © 2013 Precursor(s) n Transform z Target molecule Product Presentation ICIC 2013, Vienna, October 13-16 Transform z Dr. Valentina Eigner Pitto
  • 6. 6 / 11 ICSYNTH: New in Version 1.6 • Major improvements in the precursor search algorithm o molecule search directed by complexity-reduction o handling of stereochemistry • Completely new user interface o based on JavaScript o improved display of forms o optimized management of projects InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 7. 7 / 11 ICSYNTH: New User Interface InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 8. 8 / 11 SPRESImobile ICNameRXN • Automatic determination of specific reaction names (Diels-Alder, Mannich, etc.) • Intuitive alternative to specifying complex reaction queries • New release due Q1 2014 • PISTOIA Alliance Appstore InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 9. 9 / 11 Reaction Mapping and Classification: CLASSIFY • • Automatic categorization of reaction according to the type of chemical transformation Organization of large reaction databases and hit lists • CLASSIFY Provides unique identifiers to link different reaction DB An Algorithm for Reaction Classification Kraut, Hans; Eiblmaier, Josef; Grethe, Guenter; Loew, Peter; Matuszczyk, Heinz; Saller, Heinz Journal of Chemical Information and Modeling • Test set (as RDfile) contains 104 reactions from different reaction databases • Improve dataset, give suggestions to achieve a common standard InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 10. 10 / 11 Progresses in ChemDraw to Structure/Reaction Conversion Extraction of structural information from ChemDraw CDX files: easy, or an underestimated, difficult challenge? Monday, October 14, 16:10 Josef Eiblmaier InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 11. 11 / 11 Visit us at the InfoChem booth! InfoChem GmbH: www.infochem.de, www.spresi.com, info@infochem.de InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto