Isentris 3.1 – front end to reaction databases

Scenario: Imagine you sit in front of the computer and need to find the best reaction conditions to reduce one ketone group to an alcohol in the presence of a second one.

How do you search? I could imagine most users are already here at a loss. Probably you try to draw your desired structure and hope that you find something.

Where do you search?  - SciFinder, CrossFire Beilstein, ChemInform, combined reaction databases in DiscoveryGate, Spresi, in-house reaction database? Probably many of you have no access and/or have never heard of some these sources.

Your answers: You find 10, 20, 100 reactions that might be suitable: But, for complete information you have to read the article, and you would need to read 10, 20, 100 articles. Impossible, you take the first best, and hope for success in the lab.

Or, you cluster your results by reaction types, yield,  the most important reaction conditions, and if starting materials are available. Even better, a system displays this information without your intervention, and  you select not the first best, but the most appropriate hit.

The reaction planner in Isentris can do all this for you. Symyx offers Isentris as read only version as additional user interface to the reaction databases.  These reaction databases include the Symyx databases, and CrossFire Beilstein and Patent Chemistry Database (PCB) from Elsevier.

DiscoveryGate is the choice of user interface if you have simple questions, like where can I find something about a compound. DiscoveryGate displays a list of databases in which the compound is found and with a little bit of knowledge about the content of the databases, you will choose the right source. (see picture to the right)

Isentris is the user interface of choice for the synthetic chemists, who does more than look for the synthesis of a well known compound.

There is a drawback using Isentris. Until we have reengineered all databases to so called web services, you need to install the databases in-house. For this you need an Oracle installation. Since the installation of Isentris is not so simple we offer an installation package.

Have a look at http://www.akosgmbh.de/Symyx/software/databases/frontends/frontendtodbs.htm to see screenshots of the reaction planer.

Tips for reaction searching

You need to find the reaction condition to reduce an aromatic aldehyde in the presence of a nitro group.

Since Symyx databases have an aromatic bond you can draw the fragments:

This query automaps without problems, and will give the answers covering the nitro group in ortho, meta, para position, and even when located in other aromatic rings.

The (s*) symbol is easier to draw than to draw additional explicit hydrogens. Have you recognized that in the drawing above the hydrogens are labels, and only for display purpose. CrossFire Beilstein has no aromatic bond, and the query is there a little bit more complicated.

Isentris Personal – the successor of the highly popular ISIS/Base

This is only an announcement of the release of Isentris Personal (Isentris PE) in August/September. Isentris PE uses Microsoft’s SQL Server Express as database, and offers all chemical search features as Isentris. You can present your results in tabbed forms making it even more intuitive to use several forms to display your data.

Formulation is a bottleneck in terms of throughput.

A development group is tasked with supporting formulation work in the development organization. For that group, the Formulation is a bottleneck in terms of throughput . Due to limited staffing resources and skills, they suffered resources overload and inaccurate dispensing during scale up, that contributed to additional workload and costs. In addition the sample was difficult to dispense.

They said it would be helpful to have an accurate process to dispense the powders automatically, to have traceable results and to be able to handle powders with different characteristics.

Symyx provided them with these capabilities thanks to a versatile workstation solution (Powdernium) that enabled the lab to dispense different powders in various receptacles using a self-learning algorithm that enabled the lab to deal with a broad range of powders.

As a result they were able to successfully handle 600 weightings/day of 5 different powders (project target) and  to report the results to the requesting laboratory in less time and with a relative standard deviation [RSD ] of less than 5%. They have done this while reducing costs and failure rates. (The company name is available on request.)

Powdernium - powder dispersing robot

Search the AKosSamples offering of 4.3 million structures with CWM Global Search

The CWM Global Search application is a meta search engine allowing you to submit a structure or SDFile to the Internet searching through more than 100 million of structures. (See picture on the right side displaying the first structure of a SDFile.)

One of these sources is the AKosSamples database with 4.3 million structures. The ability to search the AKosSamples database and Google will stay active even if you do not get a license key.

Summary results page (below)

Results page per compound (below)

Email to the supplier

Please download CWM Global Search from www.cwmglobalsearch.com.

first structure of a SDFile (below)