Archive for the ChemSpider Integrations Category

As you peruse through a set of result hits you might notice a new visual element showing up in the first column under the ChemSpider ID. These are described below.

1) The Patent Seal – this icon indicates that there are patent data available on that compound. These data are available from the links to the SureChem database as described previously. So, when you see the rosette shown below you know there is patent information available. Click on it and you will be taken to a segregated list of patents as shown in the second image below. Each patent ID links through to SureChem.

Patent Seal

Patent Sources

When ChemSpider went live in March of this year one of our collaborators, ACD/Labs, contributed certain prediction algorithms to us to allow us to generate a number of PhysChem properties including logP. There are of course MANY logP prediction algorithms available and many discussions regarding which algorithm delivers the best overall performance. We will not engage ourselves in those discussions since the issue of algorithm validation is a long debate and has been reported on many times in other venues. What we have done however is chosen to list the logP values from a number of other algorithms. You will notice that the logP column now contains values from 3 different algorithms: the original ACD/LogP (version 10) algorithm, the XlogP algorithm and the AlogP algorithm (thanks to Igor Tetko). Values have not yet been predicted for all structures but about half of the structures have values from all three algorithms. We hope to add even more properties to ChemSpider in the near future. Watch this space.

LogP values

Many users implement the Google Toolbar into their browser. Personally I find it very useful to have immediate access to Google in this way. By way of providing easier access to ChemSpider searching via the Google Toolbar a toolbar button is now available.

Next time you visit the Search page you will see a Google Toolbar Button hyperlink as shown below.

Google Toolbar





Click on the hyperlink and the Add Button dialog box will be displayed as shown below.

Add Button Dialog
















Once the button is installed you will see it as shown below…it does NOT have a red highlight around it on the toolbar.


Google toolbar



There are two ways to use the button:
1) Either type the text into the text box adjacent to the button and select the ChemSpider button to perform the search
2) Select some text on a webpage and then select the ChemSpider button to perform the search. An example for this is shown below for a search based on text from a Wikipedia page.


Valtrex on Wikipedia

The Highlighted Text is Then Searched on ChemSpider


Valicyclovir


Hopefully the Google Toolbar will give you even easier access to ChemSpider searches…