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Structure Search

In Web of Science, you can:

• Search for chemical compounds and reactions that match a structure query that you create using the Accelrys JDraw applet.

• Search for data associated with compounds and reactions by entering your search terms in the Compound and Reaction text fields.

• Search for compound or reaction data without doing a structure search by entering your search terms in the Compound Data and Reaction Data text fields.

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About the Structure Search Function

The Chemical Search page is divided into three sections:

• Structure Drawing
• Compound Data
• Reaction Data

When you create a structure search, the system may create two sets of results: a set of reaction records and a set of compound records. In this case, the same structure query is listed twice in the search history table. A substructure search for a compound might find 25 compounds and 10 reactions. The 25 compounds belong to one set and the 10 reactions to another set. You can save both sets to a save history file to use later. Any chemical structures that you created are also saved to the history file.

See also the following help topics for more detailed information about setting Current Limits.

• Timespan
• Index Chemicus (IC)
• Current Chemical Reactions (CCR-Expanded)

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Downloading the Java Plug-in

To create chemical structures in Web of Science, you must be able to use the Accelrys JDraw applet. If you cannot see the applet when you access the Structure Search page, then you must download Java to your machine in order to create chemical structures.

1. See our System Requirements to make sure your machine supports structure searching.

2. Click here http://www.java.com/en/download/ to download Java.

3. Click the Free Jave Download button.

4. Click the Agree and Start Free Download button to acknowledge that you have read and accepted the terms of the end user license agreement.

5. From the File Download dialog, click the Run button to download a file called JavaSetup6u29.exe. Alternatively, you can click the Save button to save the file to your hard drive or to your desktop, and then later run the program.

6. Run the JavaSetup6u29.exe program.

7. A series of Java Setup dialogs will appear. Follow the setup prompts to install the plug-in.

8. Close your Web browser.

9. Open a new Web of Science session. You should now be able to see the Accelrys JDraw applet from the Structure Search page.

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Combining Structure and Data Searches

If you draw a chemical structure and enter terms in the Compound Data or Reaction Data fields, Web of Science will automatically apply AND logic to the query.

For example, if you draw a chemical structure and enter a biological activity term in the Compound Biol. Act. field, you will retrieve compounds and reactions that match the structure you drew and have the biological activity you specified. This assumes that you have selected both chemical databases.

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About Compound Data

If your institution subscribes to only the Index Chemicus database, then you will see only the Structure Drawing and Compound Data sections when you perform a Compound Data search and/or a Structure Drawing search. The system will not return any reaction records.

However, if your institution subscribes to both the Index Chemicus database and the Current Chemical Reactions database, then you will see the Reactions Data section as well as the two other sections.

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Information About ...

• Compound Data
• Compound Details
• Compound Results
• Reaction Data
• Reaction Details
• Reaction Results
• Structure Search