OpenEye provides several downloadable databases for our customers including eMolecules and for customers in Japan, Namiki. Each database has been filtered and confomers have been generated with OMEGA.
There are five databases available. There are three filtered copies of eMolecules, each with a different value of the maximum number of conformers.
eMolecules.2015.1_maxconfs200.oeb.gz contains a maximum of 200 conformers per molecule. We recommend this database for use with OEDocking.
eMolecules.2015.1_maxconfs50.oeb.gz contains a maximum of 50 conformers per molecule. We recommend this database for use with ROCS.
eMolecules.2015.1_maxconfs10.oeb.gz contains a maximum of 10 conformers per molecule. We recommend this database for use with FastROCS.
For anyone who wishes to do their own filtering, we have unfiltered_eMolecules.2015.1.oeb.gz. This is generated with default OMEGA i.e. maxconfs 200.
Finally, we have available a smaller subset for testing or evaluation purposes, eMolecules.2015.1_50Ksubset.oeb.gz. This contains a random 50000 molecules from the file eMolecules.2015.1_maxconfs200.oeb.gz
We make the files available from three separate locations, the US, Europe and Japan. You should download from your nearest location.