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ICIC 2016: New Product Introduction InfoChem

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InfoChem GmbH is a software company focusing on the production and marketing of new products for chemical information. The company's main activities involve the development of software tools to handle, store and retrieve chemical structures and reactions.

Ever more powerful and innovative tools are required to process the increasing amount of data arising from constant progress in scientific knowledge.

Crucial properties for new software products are not only design and performance, but also reliability and flexibility, which enable complete integration in pre-existing infrastructures.

Our scientific expertise and long tradition in developing successful software solutions have made us a leading force in retrieval and handling of structures and reactions.
Find  more on: www.infochem.de

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ICIC 2016: New Product Introduction InfoChem

  1. 1. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 InfoChem Product Presentation ICIC - International Conference for the Information Community Heidelberg, Germany, October 17, 2016 Dr. Valentina Eigner-Pitto 1 / 14
  2. 2. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 InfoChem at a Glance People • 21 full time employees (Munich office) • 1 consultants in UK • 60 freelance abstractors (residing offshore) Company • specialized in chemoinformatics • founded in 1989 • based in Munich, Germany • owned by Springer Nature Business Areas • Software products • Projects • Text/Data mining • Database building Customers • Pharmaceutical industry • Chemical industry • Scientific publishers • Academia • IP Professionals Company overview2 / 14
  3. 3. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Data Mining Projects Services • Project development • Consulting • Database building • Chemical entity recognition • Name to structure conversion • Image to structure conversion • ChemDraw CDX files work-up Software • ICFSE, ICCARTRIDGE, ICCHEMDESK • ICMAP, CLASSIFY, ICNameRXN • ICSYNTH, ICFRP, ICEDIT, ICTOOLS • Markush… Business Areas Company overview Content • SPRESIweb, SPRESImobile • Patents / Structures • Chemisches Zentralblatt Structural Database 3 / 14
  4. 4. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Services Content Data Mining Projects • Project development • Consulting • Database building • SPRESIweb, SPRESImobile • Patents / Structures • Chemisches Zentralblatt Structural Database • Chemical entity recognition • Name to structure conversion • Image to structure conversion • ChemDraw CDX files work-up Software • ICFSE, ICCARTRIDGE, ICCHEMDESK • ICMAP, CLASSIFY, ICNameRXN • ICSYNTH, ICFRP, ICEDIT, ICTOOLS • Markush… Business Areas Company overview MARKUSH 4 / 14
  5. 5. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 InfoChem Fast Search Engine: ICFSE • High performance chemistry search engine • Retrieval of data from millions of records in seconds • Easy integration in any desktop or web application with multiple platform support • Supports typical query features and search types for structures and reactions o atom query: any atom, heteroatom, list/not list... o bond query: bond type, topology... o reacting center query: change, make/break... o search types: exact, substructure, tautomer, isomer, flexmatch, similarity, all-in-one... Search engine for Markush5 / 14
  6. 6. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Deployment in New STN Lecture ICIC 2015 Fiz- Karlsruhe, Thomson Reuters The Driving Force First milestone • Definition of specific data format for Markush structures • First prototype for storage and retrieval Search engine for Markush 2008 - 2010 20152012 … MARKUSH Cooperation goal: • Integrate in New STN o generic searches o Markush searches of DWPIM Future developments: • Search functionalties o Nested R-groups o Markush query • Performance • … 6 / 14
  7. 7. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Structure Searchable Representation of Markush • Generation of a specific structure representation to enable structure searches in the ICFSE index o normalisation of text to atom properties o evaluation and enumeration of variations (s, p, f, h) s-variation: R1 = methyl or ethyl p-variation: R3 = amino f-variation: n= 1 – 3 h-variation: R2 = alkyl [Size(3-9);TB(>0)] MARKUSHSearch engine for Markush7 / 14
  8. 8. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 A Novel Concept for the Search and Retrieval of the Derwent Markush Resource Database Andreas Barth,*,† Thomas Stengel,† Edwin Litterst,† Hans Kraut,‡ Henry Matuszczyk,‡ Franz Ailer,‡ and Steve Hajkowski§ †FIZ Karlsruhe − Leibniz Institute for Information Infrastructure, D-76344 Eggenstein-Leopoldshafen, Germany ‡InfoChem GmbH, D-81241 Munich, Germany §Thomson Reuters, London EC1N 8JS, United Kingdom Product Match Levels STN match level concept: • ATOM retrieves only specific nodes (standard for ring nodes): o Specific atoms in the query match only specific atoms in the file o Generic groups in the query match only specific atoms/groups in the file • CLASS retrieves both specific and generic nodes (standard for chain nodes): o Specific atoms/generic groups in the query match to specific or generic atoms/groups in the file • ANY retrieves specific and generic nodes plus the R (XX) node MARKUSH Mechanism to control the searching level in Markush structures (Marpat, Questel) Search engine for Markush8 / 14
  9. 9. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Hit Visualization MARKUSH S O Query: Search engine for Markush9 / 14
  10. 10. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Hit Visualization: Highlighting MARKUSH S O Search engine for Markush Query: 10 / 14
  11. 11. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Hit Visualization: Assembled Hit MARKUSH S O Search engine for Markush Query: 11 / 14
  12. 12. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 Support of Superatoms MARKUSH Acyclic Cyclic Ak (Chain) Cy (Ring) Cb (Carbcycle) Hy (Heterocycle) CHK (Alkyl, Alkylene) CHE (Alkenyl, Alkenylene) CHY (Alkynyl, Alkynyline) CYC (Cycloaliphatic) HEA (Monocyclic heteroaryl) HEF (Fused heterocyclic) HET (Monocyclic nonaromatic) ARY (Aryl) Search engine for Markush12 / 14
  13. 13. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 New @ InfoChem Reaction prediction tools • Further development and optimisation of the algorithm • Design of a collaborative platform enabling user team work Other news from InfoChem Data mining • ICANNOTATOR extended to further languages: o French o Chinese, Japanese, Korean (in cooperation with NextMove Software) 13 / 14
  14. 14. InfoChem Copyright © 2016 Dr. Valentina Eigner PittoProduct Presentation ICIC 2016, Heidelberg, Germany, October 17 InfoChem GmbH: www.infochem.de, www.spresi.com, info@infochem.de Visit us at the InfoChem booth! 14 / 14

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