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PubChem molecular structure search

Pubchem is fast growing into one of the most useful repositories of small molecule information on the net and best of all it’s free. The service not only gives you the molecular formula and structure but also provides information on the biological activities of millions of small molecules. It is a component of NIH’s Molecular Libraries Roadmap Initiative.

NIH provides its own help resources here, but US chemical information aficionados Gary Wiggins and Dana Roth offer their own help sheets on how to search Pubchem most effectively and find the chemical information you need quickly.

So check out their info and get searching. PubChem allows searching of unique chemical structures using names, synonyms or keywords and provides links to available biological property information. You can also search by PubChem BioAssay using terms from the bioassay description, for example “cancer cell line”. But, most useful for many scientists will be the ability to search using a standard structure format sketched using SMILES, MOL files, or other formats. The main Pubchem landing page is here.

For those who need more help with PubChem, why not join the PubChem discussion group.

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