Pre-generated Conformational Databases: OMEGA DB's
"The accuracy and precision of any prediction can never be better than the accuracy and precision of the data used to generate the model making the prediction.”
OpenEye provides access to several downloadable databases for our customers including eMolecules and Kishida. In addition, the Namiki database is available for our customers in Japan. Each database has been filtered and conformers have been generated with OMEGA.
There are four databases available. There are three filtered copies of eMolecules, each with a different value of the maximum number of conformers:
eMolecules_2017.2_maxconfs200.oeb.gz contains a maximum of 200 conformers per molecule. We recommend this database for use with OEDocking.
eMolecules_2017.2_maxconfs50.oeb.gz contains a maximum of 50 conformers per molecule. We recommend this database for use with ROCS®.
eMolecules_2017.2_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_2017.2.oeb.gz. This is generated with default OMEGA i.e. maxconfs 200.
We make the files available from three separate locations, the U.S., Europe and Japan. You should download from your nearest location.
Please contact support@eyesopen.com for more information.