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SPRESI

SPRESI. A structure and reaction database, containing:. 6.0 million molecules 3.8 million reactions 28 million factual data. 627.000 references 164.000 patents. Access available:. via Internet via intranet. SD and RDfiles.

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SPRESI

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  1. SPRESI A structure and reaction database, containing: • 6.0 million molecules • 3.8 million reactions • 28 million factual data • 627.000 references • 164.000 patents Access available: • via Internet • via intranet • SD and RDfiles

  2. Quality of SPRESI data is similar to the one of analog products on the market Background In the 70s the All-Union Institute of Scientific and Technical Information of the Academy of Sciences of the USSR (VINITI) and the German “Zentrale Informationsverarbeitung Chemie” (ZIC) in Berlin jointly started building a structure and reaction data collection called SPRESI. Goal: Counterpart to the western activities at CAS and Beilstein • Since 1990 InfoChem has been the distributor of this data and receives regular up-dates • from the VINITI institute • InfoChem processes the data and develops the application and software tools for using the • data via the Internet and Intranet and as SD/RDfiles

  3. Reference Ranking & Data Coverage ... Data Coverage Release 2.6 (March 2008): 1974 - 2006

  4. Architecture http:// Internet (http / SSL)

  5. Use of advanced query features to refine large / unspecific hit lists

  6. Synthesis planning tool workflow

  7. Structure query features, substructure search, and hit list navigation

  8. Name reactions search feature

  9. Intramolecular Diels-Alder reaction

  10. http://www.chemhelper.com/dielsalder.html

  11. Why SPRESIweb? • Web-application • Access from any PC, no installation/maintenance • Possibility of working from home/business trip • Advanced structure-search possibilities • Unlimited number of structure/substructure searches • Similarity search (Tanimoto algorithm, based on molecule fingerprint) • Advanced features for query submission (atom list/not list, ring-bond aromaticity, etc.) • Advanced reaction-search possibilities • Unlimited number of reaction/reaction substructure searches • Reaction similarity search (classification algorithm CLASSIFY, developed at InfoChem) • Exact reagent/exact product reaction-substructure searches possible • Name Reaction search • Advanced features for query submission (make/break, reaction mapping, etc.) • Synthesis planning tool STS (Synthesis Tree Search) • Find new synthesis paths to a target molecule (all suggested reactions are reported in literature) • Export of data sets

  12. Cost comparison SPRESIweb vs SciFinder Tasks • 1 Task = 25 USD which means: • Unlimited number of reaction/reaction substructure searches • 1 Molecular Formula / chemical name search = 1 task = 25 USD • 1 Reaction / Exact structure search = 1.5 tasks = ~ 40 USD • 1 Substructure search = 5 tasks = 125 USD (!!!!) • Open a saved task from STN = 1 task = 25 USD • 20 successful substructures searches in SPRESIweb cover 1-year subscription fee!

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