The REAL database of Enamine contains over 1.4 billion commercially available on-demand molecules. Some of them are only available as racemic mixtures, resulting in approximately 700 million purchasable items/compound mixtures. More information on the REAL database can be found here on the Enamine website.
The REAL database was divided into a six-dimensional lattice/table in order to allow the user to download and screen specific subsets of the library. Each dimension of the six-dimensional lattice corresponds to one of the following properties:
- Molecular weight (MW)
- Partition coefficient (SlogP)
- Number of hydrogen bond acceptors (HBA)
- Number of hydrogen bond donors (HBD)
- Number of rotatable bonds (RotB)
- Topological polar surface area (TPSA)
With the sliders below the table below, the compounds can be filtered by specifying a certain range for each property which the compounds have to satisfy.
The two-dimensional table is a two-dimensional projection of the six-dimensional table/lattice, i.e. the numbers of compounds shown in the cells of the two-dimensional table below include all of the compounds which fall into the ranges specified for the remaining properties (which are not chosen for the table axes).
The selected compounds can be downloaded in a ready-to-dock chemical file format (PDBQT). The compounds are stored in the VirtualFlow ligand database format, which allows to directly use them with VFVS for virtual screening procedures. Further instructions on how to use the downloadable files with VFVS can be found in the documentation.
After the virtual screening is completed, we recommend to check the docking poses of the hit compounds before ordering them. It can happen that a corrupt compound/result appears among the top scoring compounds, and they should be filtered out.
The library was partially prepared with tools from ChemAxon, and we would like to thank ChemAxon for their Academic Research License. ChemAxon's JChem package is external to VirtualFlow, an can be used with VirtualFlow if the user has a valid license from ChemAxon.
When using the VirtualFlow version of the REAL library in scientific work, please cite:
- Gorgulla, C., Boeszoermenyi, A., Wang, Z., Fischer, P. D., Coote, P., Padmanabha Das, K. M., … Arthanari, H. An open-source drug discovery platform enables ultra-large virtual screens. Nature (2020). https://doi.org/10.1038/s41586-020-2117-z
Copyright notice: Redistribution of the library or parts of it without permission is not allowed.