Introduction to Cheminformatics

Chemical information Systems are concerned with storing, retrieving, and searching information about chemical compounds and with storing relationships between bits of chemical data. The process by which this is done is called cheminformatics. A cheminformatics system usually allows retrieval of data for single molecules (exact matches), parts of molecules (substructures) and similar molecules. Complete the Cheminformatics 101 tutorial to learn how data is stored and retrieved in a cheminformatics system database.

eMolecules (formerly Chmoogle)
Chmoogle is a free chemistry search engine. By drawing the structure or typing the chemical name for a compound, you can search for information about the compound. Chmoogle has the ability to search through over 6 million structures, including most vendor catalogs and public databases like Pubchem. You can search for chemical structures by systematic, standard, common and brand names. You may also search by using a shorthand method of writing structures called SMILES which is an acronym for Simplified Molecular Input Line Entry Specification. Use these tutorials to learn about SMILES here. You can also use a molecule structure drawing program with an appropriate plug in to draw your structures. ChemSketch is a freeware drawing program you can download. The Chmoogle search plug-in for ChemSketch can be downloaded here.

Using Chmoogle
You are going to experiment with Chmoogle (pronounced like Champagne) through a couple of examples.

1. What is the structure of Lipitor?
2. Where can you get some Ouabain for your biological experiment?
3. What compounds have this common structural feature CN1CCCC1c1cccnc1?
   

Try These

1. What is the structure of aspartame.
2. What is the chemical name of prozac?
3. For what compound is O=C1NS(=O)(=O)c2ccccc12 the SMILES notation?
4. What substructure does aspirin and methyl salicylate have in common? What other compounds share this substructure?