Billions of make-on-demand molecules
The REAL Space comprises 76.9B make-on-demand molecules and is currently the largest offer of synthetically accessible compounds. The REAL Space includes the compounds that are assembled via 172 well-validated parallel synthesis protocols applied to 181,288 in-stock qualified reagents and building blocks. The synthetic protocols include standard and advanced one-pot procedures. They differ in the number of steps, type of purification, and compound handling, and therefore in the effort required to deliver the products.
Enamine REAL Space is constantly evolving, providing researchers with more options to drive their projects forward.
The REAL Space is accessible as an enumerated dataset as well as a synthon-based space. The latter is not an enumerated database in a general sense: all search results are generated on the fly if they possess the same features as the query. The synthon-based REAL Space is currently accessible via InfiniSee or via synthons and rules to combine them.
IInfiniSee is a chemoinformatics software developed jointly with BioSolveIT. InfiniSee's vast resource allows for efficient hit exploration: from finding previously unknown analogs to scaffold hopping. Instead of using a Tanimoto similarity metric, the tool employs pharmacophore-style features, which are not tied rigidly to substructure patterns and are more related to the properties. Therefore, the tool provides an escape from the availability bias of current in-stock screening collections towards IP-free areas. Amazingly, but chemical space of 76.9B compounds is stored in an archive of merely a few hundred megabytes, and the average search time on a standard computer is between 2 and 4 minutes.
Some facts about accessing Enamine REAL Space via InfiniSee:
- the compounds generated are virtual, but they are the REAL – readily accessible
- synthesis time is 3-4 weeks with an average success rate of over 80%
- 76.9B molecules: the world's largest, ultra-fast searchable chemical space
- search time 2 to 4 minutes on average for a typical lead
- exceptional scaffold hopping capabilities to explore IP-free areas
Availability
You can download and try InfiniSee here.
Enamine REAL Space is also available via BiosolveIT`s:
- FTrees (fuzzy pharmacophore search)
- SpaceLight (fingerprint/Tanimoto similarity)
- SpaceMACS (substructure matching)
- Pharos3D (3D pharmacophore descriptors; hit expansion and scaffold hopping)
- Hyperspace (2D pharmacophore descriptors; substructure & similarity search)
- PharmaScreen (3D search)
More info here.
Help
InfiniSee is super-easy to use. Yet, just in case, here is a little bit of help.
