PubChem now provides 3D conformers for ∼70% of the 25 million records in the PubChem Compound database. Currently, only one conformer is provided for each compound, and these conformers are not necessarily at minimum energy but are low energy conformers selected from a theoretical model (for more information, see pubchem.ncbi.nlm.nih.gov/release3d.html). PubChem also provides precomputed neighboring of all 3D conformers via the ‘Similar Conformers’ link in Entrez. In addition, a new viewer application, PC3D, is available to view both individual conformers and overlays of similar conformers. PC3D is available both as a web application and as a downloadable executable for Windows, Macintosh and Linux platforms.
