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a chemoinformatics company

  What is Isentris?

A very

  • complicated,
  • a very complete,
  • a very open,
  • a very extensive

chemical information system for structures, reactions, data, pictures, links, spectra - is there more?

Dr. Uli Heigl from Symyx says, “Isentris is a new solution that we provide to drug discovery and development as well as to all other customers dealing with science. Isentris is a new way to manage and integrate all your research data to make faster, better decisions.” He adds, “It integrates all of your different applications, as well as data sources at one desktop. All scientists in a company are able to share their data worldwide and make decisions no matter whether they are using internal data or external data sources.”

from Life Science Technologies: Combinatorial and Computational Chemistry – Creating New Therapeutic Compounds by Mike May and Gary Heebner, 17 March 2006 issue of Science.


In the first generation of MDL software MACCS (Molecular ACCess System) and REACCS (REaction ACCess System) , all the tiers were in one layer. ISIS (Integrated Scientific Information System), the next generation was a client server system. The new generation Isentris allows new flexibility using a three tiered architecture.


An example for the application layer is the screen in an stock room application  that allows you to enter how many bottles of acetone you want to have delivered to your lab.

A business rule in chemistry is the substructure search. There exist about 50 modifications of the substructure search alone and in general one needs SQL (standard query language). In this layer is for instance also the login script to a database.

The data layer contains the data. Most the time this will be ORACLE's part.


  On the right side is a more detailed picture of this three tiered architecture. The lowest level is Oracle, the business rule level has for instance all the routines to do a substructure search, and the top level is the application level, i.e. a stock room application. The pictures below are from Isentris client applications.

The MDL Isentris system includes: Isentris® client—Search, browse, collate and share scientific data in an efficient, time-saving manner that is integrated with workflows.
Isentris for Excel—Access, browse, collate, report, manage and share scientific data from a diverse range of public and proprietary data sources in the Microsoft® Excel® spreadsheet environment.
Draw—Quickly draw precise chemical structures and reactions, create publication-quality graphics and create and edit MDL ISIS-compatible sketches.
Isentris® controls—Access and leverage the underlying functionality of the MDL Isentris system with a set of .NET controls that can be used in Microsoft® Visual Studio® to rapidly build custom scientific applications, extend applications and integrate existing applications.
Cheshire®— Define cheminformatic business rules for different applications to perform particular operations, such as chemical convention checks, chemical structure validation, and physico-chemical property calculations.
Core Interface—Access essential services for managing and supporting critical application workflows for scientific researchers in the Isentris middle tier; build consistent, high-quality applications quickly; create useful data views; find information easier.
Direct—Search and register molecules and reactions in Oracle® databases using a single, powerful chemistry data cartridge.
  All these levels can be on one small laptop computer, or each level can be distributed over WAN, or Internet.

What do I need to license?

From Symyx you need Isentris, and from Oracle a license to the Oracle database system.

All the structures are in Oracle, and Isentris manages the structures and reaction inside Oracle.

For hardware specification, please follow this link:


You have to see it! Ask for a demo. Please go to http://www.mdl.com/solutions/videos/index.jsp for nice interactive videos explaining not only Isentris but many other products.