Here are a
collection of online databases.
Probably the largest database for commercial compounds
is eMolecules- "Google for
Molecules". Draw chemical structures using drawing
packages such as JME (embedded applet), ISIS/Draw,
ChemDraw or ChemSketch, and then instantly search over
8.0 million unique chemical structures from more than
140 leading chemical suppliers. Search results include
reference links to properties and spectra from sources
such as DrugBank, National Cancer Institute, NIST
WebBook, PubChem, EPA and more.
Zinc is a free database of
commercially available compounds ideal for virtual
screening. One really nice feature is the property
defined sub-sets, such as lead-like
(Teague, Davis, Leeson, Oprea, Angew Chem
Int Ed Engl. 1999 Dec
16;38(24):3743-3748.),
drug-like (Lipinski, J Pharmacol Toxicol Methods.
2000 Jul-Aug;44(1):235-49.)
etc. These
can all be downloaded and searched locally.
The largest chemical database is PubChem is organized as three
linked databases within the NCBI's Entrez information retrieval
system. These are PubChem Substance, PubChem Compound,
and PubChem BioAssay. PubChem also provides a fast
chemical structure similarity search tool. The database
also contains a variety of calculated physicochemical
properties for each molecule. Many compounds have links
to primary literature and increasingly other databases
are providing links to PubChem.
The Chemical Structure Lookup
Service allows you to search
through 39 million indexed structures from 80 different
databases. Very fast and again you can use a variety of
formats (including SMILES), including an embedded java
applet, to create the query.
A Natural product
database http://bioinformatics.charite.de/supernatural/
ChemBioFinder is the latest version
of the suite of databases provided by Cambridgesoft,
there about 500,000 compounds indexed from a variety of
databases including (The Merck Index, R&D
Insight/Chemists, ChemINDEX Database, NCI, AIDS &
Cancer, Traditional Chinese Medicines, Ashgate Drugs:
Synonyms & Properties, Nanogen Index, ChemACX, Sigma
Aldrich MSDS)
Last Update 11 Sept 2009
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