QDIS Blog

I am always interested in new resources related to chemistry on the Internet. I am always looking for quick way to do structure searching since the commercial databases that offer this tends to be quite expensive. There are a couple that I’m sure most people are familiar with such as Chemfinder from Cambridgesoft or ChemIDplus from the NIH.

A newer one (or at least it’s new to me) is Chembank from Harvard. They have a fairly sizable database (over 466 thousand compounds). There is a variety of way to search but I found the substructure search to be easy to use and fairly quick. It gives you a nice Java based molecular editor to draw your substructure.

Here is a sample results for a search I performed.

You can also export the result in either tab delimited text or as an sdf file.

Clicking on a compound gives you detailed information.

My only compliant is that it doesn’t list which libraries these compounds come from. It merely states they are from vendor libraries and FDA approved drugs. It would be nice to know more about which libraries are included and if the database is going to continually updated.

While it isn’t as large as commercial databases, Chembank is a good place to go if you need to do some structure searching.

Technorati Tags: chembank, chemical structures

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