SPRESIweb

SPRESIweb is a web-based retrieval application that provides direct access to the complete content of the SPRESI structure and reaction database. This data collection contains 6.1 million compounds, 3.85 million reactions and 28 million factual data entries, extracted from 636,000 references including 164,000 patents.

Click here to request a demo account.

SPRESIweb provides exciting features such as: a quicksearch textbox that enables searching of the basic index of structures, reactions and references with one keyword, an EXISTS operator, a structure similarity search, a search for calculated chemical descriptors, and ICEDIT, a structure and reaction drawing tool developed in-house by InfoChem.
Version 2.6 of SPRESIweb was launched in March 2008. Data from 1974 - 2006 are now available, and the number of chemical supplier catalogs included has been increased by 118,000 purchasable compounds. In addition, the alpha version of ICNameRXN has been released and is integrated in SPRESIweb 2.6. It contains 498 name reactions; over 376,000 reactions of SPRESIweb are assigned to one of these name reactions. Click here to see a complete version history.

How does it work?

SPRESIweb may be accessed from any PC using a web browser. A choice of drawing tools can be used to submit structure and reaction queries through a very user-friendly and intuitive interface. Hit lists and queries can be saved and refined, as well as downloaded as pdf files or SD/RDfiles. In addition, the highly interactive synthesis-planning tool "Synthesis Tree Search" (STS) enables users to build an individual synthesis strategy based on millions of published reactions.
Thanks to the open, web-based architecture, SPRESIweb offers single-click links to the catalogs of several chemical suppliers, to abstracts and full text articles on publishers' web sites, to different document delivery and online patent services, and to other cheminformatics services such as ChemNavigator, ACD/Labs Online, or Wiley's SpecInfo.
Customer-specific solutions, such as linking to in-house databases or document delivery services, can also be provided.

Where do the data come from?

The data collection has been jointly built by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences in the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC) since 1974. Continuing update of the data has been agreed with VINITI.

System Requirements

Supported Browsers:

• Microsoft Internet Explorer 5.5 (SP2) or higher
• Firefox 1.0 or higher
• Netscape Navigator 7.1, 7.2

JavaScript must be enabled

Further Information

•   More information about SPRESIweb (pdf-file, 0,4 MB)
•   ICFSE-Tutorial (pdf-file, 1.2 MB)       Information about the correct way of submitting structure and reaction queries       with different structure editors



• Homepage of SPRESIweb



• Request a demo account

Version history

New in Version 2.6

• ADDITIONAL CHEMICAL SUPPLIERS:
  The catalogs of five new chemicals suppliers are included: ChemiK, Apollo Scientific, Oakwood, Sinova and ABCR. The user can identify which substances contained in his hit lists are commercially available directly during the search and order them right away through the hyperlink to homepage/online catalogue of the particular supplier.



• NAME REACTION DISPLAY:
  The alpha version of the program ICNameRXN is now released and integrated in SPRESIweb 2.6. It contains 498 name reactions. Over 376,000 reactions of SPRESIweb are assigned to one of these name reactions.



• NEW DATA:
  The data of SPRESIweb are updated with the year 2006. SPRESIweb now contains over 6.1 million molecules, 3.85 million reactions, 636,000 references and 164,000 patents covering the years 1974 - 2006.

New in Version 2.5

• ADDITIONAL CHEMICAL SUPPLIERS:
  The catalogs of five new chemicals suppliers are included: ASDI, ChemPacific, PharmaCore, SynQuest and Frontier Scientific. Users can identify which substances contained in their hit lists are commercially available directly during the search and order them right away through the hyperlink to the homepage/online catalog of the particular supplier.



• QUICK SEARCH:
  A quick search textbox has been added on the SPRESIweb intropage. Entering keywords the user can perform a quick search through the basic index of structures, reactions and references. A short hit list (molecules, reactions, references) shows how many hits have been found in the three different categories enabling direct access to the detailed hit list in SPRESIweb.



• EXISTS OPERATOR:
  With this new operator (to find in the dropdown menu), the user has the possibility of proofing the database content. For example during molecule searches "supplier exists", or by reaction searching "name reactions exists". The exists-operator can be very usefull when used in combination with other commands to refine large hit lists.



• ALPHABETICAL LISTING OF NAME REACTIONS:
  When using the Name Reactions tool for query submission, the user can look for the desired reaction mechanism not only using the navigation tree, but also referring to an alphabetical list of existing Name Reactions.

New in Version 2.4

• ADDITIONAL CHEMICAL SUPPLIERS:
  The catalogs of five new chemicals suppliers are included: FDI Chemicals, Synchem Inc., Otava, Synthonix and ChemCollect. The user can identify which substances contained in his hit lists are commercially available directly during the search and order them right away through the hyperlink to homepage/online catalogue of the particular supplier. This new feature allows also supplier specific structure searches.

New in Version 2.3

• ADDITIONAL CHEMICAL SUPPLIERS:
  The catalogs of four new chemicals suppliers are included: Acros, Fisher Scientific, Maybridge and Enamine. Users can identify which substances contained in their hit lists are commercially available directly during the search and order them right away through the hyperlink to the homepage/online catalog of the particular supplier. This new feature also allows supplier-specific structure searches.



• WISTRACT®:
  A reference hit list may now be downloaded as a Wistract file. In Wistract the downloaded reference hit lists can be statistically evaluated.



• STRUCTURE SIMILARITY SEARCH:
  The Molecule Similarity search finds molecules that are structurally similar to your structure query (Tanimoto algorithm based on molecule fingerprint). You can define the degree of similarity in your query by choosing a threshold in the dropdown list.



• NAME REACTIONS DISPLAY:
  The new program ICNameRXN version 1.0 is now released and integrated in SPRESIweb 2.3. If a reaction belongs to one of the main name reactions listed in the program ICNameRXN it will be shown in the reaction hit list.



• SPECTRA CALCULATION OF SPECINFO (WILEY):
  Spectra calculated by SpecInfo are offered in SPRESIweb 2.3, in addition to SpecInfo's experimental spectral data.



• IMPROVED STRUCTURE EDITOR ICEDIT:
  There are now two more options in the structure editor ICEDIT. The drawn structure or reaction can be saved to the user's local disk as MOLfile or RXNfile and also uploaded from local disk.



• SEARCH FOR CALCULATED CHEMICAL DESCRIPTORS:
  For molecules, searching for chemical descriptors calculated with MOE 2004.3 is now possible. The descriptors are logP, rotatable bonds, H-bond acceptors and H-bond donors.



• HIT LIST DOWNLOADED AS PDF FILE:
  In the new version of SPRESIweb 2.3 there is the option to download molecules, reactions and references hit lists as a pdf file.

Last modification: July 15, 2008.