. [http://osc.universityofcalifornia.edu/news/acs_pubchem.html] . More than 80 database vendors contribute to the growing PubChem database. [http://pubchem.ncbi.nlm.nih.gov/sources/sources.cgi]
PubChem consists of three dynamically growing primary databases. As of July 2008:
* Compounds, 19 million entries, contains pure and characterized chemical compounds. [ [http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?CMD=search&DB=pccompound&term=all%5Bfilt%5D all [filt - PubChem Compound Results ] ]
* Substances, 41 million entries, contains also mixtures,
extracts, complexes and uncharacterized substances. [ [http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?CMD=search&DB=pcsubstance&term=all%5Bfilt%5D all [filt - PubChem Substance Results ] ]
bioactivityresults from 1156 high-throughput screeningprograms with several million values. [ [http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?CMD=search&DB=pcassay&term=all%5Bfilt%5D all [filt - PubChem BioAssay Results ] ]
Searching the databases is possible for a broad range of properties including chemical structure, name fragments,
chemical formula, molecular weight, XLogP, and hydrogen bonddonor and acceptor count.
Each hit provides information about synonyms, chemical properties, chemical structure including SMILES and InChI strings, bioactivity, and links to structurally related compounds and other NCBI databases like
In the text search form the database fields can be searched by adding the field name in square brackets to the search term. A numeric range is represented by two numbers separated by a colon. The search terms and field names are case-insensitive. Parentheses and the
logical operators AND, OR, and NOT can be used. AND is assumed if no operator is used.
Lipinski's Rule of Five):
0:500 [mw] 0:5 [hbdc] 0:10 [hbac] -5:5 [logp]
American Chemical Societyhas raised serious concerns about the publicly supported PubChem database, since it appears to directly compete with their existing Chemical Abstracts Service. [cite journal | doi = 10.1126/science.308.5723.774a | year = 2005 | month = May | author = Kaiser, J | title = Science resources. Chemists want NIH to curtail database | volume = 308 | issue = 5723 | pages = 774 | pmid = 15879180 | journal = Science] They have a strong interest in the issue since the Chemical Abstracts Service generates a large percentage of the society's revenue. To advocate their position against the PubChem database, ACS has actively lobbied the US Congress. They are reported to have paid the lobbying firm Hicks PartnersLLC at least $100,000 in 2005 to try to persuade congressional members, the NIH, and the Office of Management and Budget (OMB) against establishing a publicly funded database. They also were reported to have spent $180,000 to hire Wexler & Walker Public Policy Associatesto promote the 'use of [a] commercial database.'
Comparative Toxicogenomics Database
National Center for Biotechnology Information(NCBI)
* [http://pubchem.ncbi.nlm.nih.gov PubChem homepage]
* [http://pubchem.ncbi.nlm.nih.gov/search/ PubChem searchpage]
* [http://pubchem.ncbi.nlm.nih.gov/help.html#faq PubChem FAQ]
* [http://pubchem.ncbi.nlm.nih.gov/help.html PubChem Help]
* [http://cheminfo.informatics.indiana.edu/PubChemSR/ PubChemSR Search Aid]
* [http://depth-first.com/articles/2007/09/26/pubchem-for-newbies/ PubChem for Newbies]
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