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August 2, 2012
Public Domain Databases in Medicinal Chemistry
Here's a useful overview of the public-domain medicinal chemistry databases out there. It covers the big three databases in detail:
BindingDB (quantitative binding data to protein targets).
ChEMBL (wide range of med-chem data, overlaps a bit with PubChem).
PubChem (data from NIH Roadmap screen and many others).
And these others:
Binding MOAD (literature-annotated PDB data).
ChemSpider (26 million compounds from hundreds of data sources).
DrugBank (data on 6700 known drugs).
GRAC and IUPHAR-DB (data on GPCRs, ion channels, and nuclear receptors, and ligands for all of these).
PDBbind (more annotated PDB data).
PDSP Ki (data from UNC's psychoactive drug screening program)
SuperTarget (target-compound interaction database).
Therapeutic Targets Database(database of known and possible drug targets).
ZINC (21 million commercially available compounds, organized by class, downloadable in various formats).
There is the irony of a detail article on public-domain databases appearing behind the ACS paywall, but the literature is full of such moments as that. . .
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