Newsletter March 2007

   Forthcoming Events:

• InfoChem at the ACS meeting in Chicago (March 25-29)
• Lecture about the use of SPRESIweb in small colleges (Chicago, March 26, 2 pm)

   Software:

• Release of SPRESIweb 2.5 in March
• ICEDIT 1.7 released
• ICCARTRIDGE 2.4 will be released in Summer 2007

InfoChem at the ACS Meeting and Exhibition in Chicago (March 25-29, booth 1152, 1154)

InfoChem will be represented at the ACS Meeting in Chicago (March 25-29). You will find Dr. Valentina Eigner Pitto, Dr. Peter Loew and Dr. Josef Eiblmaier at the Springer booth (1152, 1154) during the exhibition. Please come and visit us, we will be happy to show you how easy it is to use SPRESIweb and other products, or explain how our cartridge for oracle can solve your reaction handling needs. Feel free to contact us to arrange a meeting.

Lecture about the use of SPRESIweb in small colleges (ACS Meeting Chicago, March 26, 2 pm)

Dr. Valentina Eigner Pitto will give an oral presentation on the use of the SPRESIweb structure and reaction database. The lecture is part of the session "This One is Just Right! Information Resources for Small Colleges" organised by the Division of Chemical Information at the ACS Meeting in Chicago. The experiences and opinions of teachers and researchers using SPRESIweb in small institutions in Europe and the US will be the main focus of this lecture. For more information about SPRESIweb click here.

Launch of SPRESIweb 2.5 in March

We are proud to announce the release of SPRESIweb 2.5 in March 2007. The web application enables now to search over 6.0 million structures and 3.8 million reactions extracted from 627,000 literature references.
In the new version a "quick search" functionality allows a simple overall search in the basic indexes of structures, reactions and references just by entering the desired search term. A faceted hit overview (molecules, reactions, references) shows how many hits have been found in the three different categories and enables direct access to the respective detailed hit list in SPRESIweb.
Another enhancement is the "EXISTS-operator". With this new feature (listed among the compare operators), the user has the possibility of proofing the database content e.g. during molecule searches if a compound is commercially available, by specifying "supplier exists". The new operator is very powerful when used in combination with other commands to refine large hit lists.
In addition, we have integrated and interlinked the catalog data of further chemicals suppliers. Now, during structure and reaction searches, you will also find compounds produced by:

• ASDI
• ChemPacific
• Frontier Scientific
• PharmaCore
• SynQuest

The cross-indexing of the suppliers catalog data with our 3.8 million reactions in SPRESIweb allows the database users to identify at a glance if they need to synthesise a reagent/product, or if they can simply purchase it from one of the suppliers.
For more information about SPRESIweb visit www.spresi.com.

ICEDIT 1.7 released

ICEDIT 1.7, our in-house developed structure- and reaction-editing tool is on the market now. ICEDIT offers advanced options for the definition of query features and R-groups and thanks to its flexibility it is very easy to integrate in different environments.
Important enhancements of the ICEDIT desktop application are support of template libraries, export of Sketch files and import of CDX files, as well as copying and pasting structures and reactions from MDLDraw and ChemDraw. In addition, embedding of ICEDIT-drawings into MS Office documents using OLE technology is now possible.
The ICEDIT Applet can now be used on Mac OS X using Firefox or Safari browsers.
For more information about ICEDIT, please click here.

ICCARTRIDGE 2.4 to be released in Summer 2007

ICCARTRIDGE, developed to enable structure and reaction retrieval in relational database systems, offers extended SQL commands to access chemistry data and a variety of in-house developed operators for specific chemical structure and reaction searches. ICCARTRIDGE has proved outstanding performance in indexing millions of structures and reactions and is offered in a number of ELNs as chemistry storage and retrieval component.
Version 2.4 will offer:

• Enhanced reaction search performance
• User-defined sort key functionality for Index creation
• Support of SMILE format
• New structure (inverse substructure, exact component, similarity) and reaction (exact reaction type, reaction center cluster) operators
• Support of half reactions

In addition, a new version containing significant and innovative reaction search features is currently in development: ICCARTRIDGE 3.0 will contain unrivalled enhancements that are still not available on the market. CLASSIFY 2.0 will provide more accurate reaction classification, ICNameRXN, will enable straightforward selection of name reactions from large reaction databases. Furthermore, reaction schemes will be supported.
For more information about ICCARTRIDGE please click here.



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