Billions of make-on-demand molecules
The REAL space 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 Space is currently accessible via InfiniSee. InfiniSee is a chemoinformatics software developed jointly with BioSolveIT. InfiniSee 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 20 billion 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 the 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%
- 20 billion 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
You can download and try InfiniSee here.
InfiniSee is super-easy to use. Yet, just in case, here is a little bit of help.