REAL Space update – The magic behind 20 billion accessible molecules

Software

REAL Space update – The magic behind 20 billion accessible molecules

July 26, 2021 00:01

REAL Space by Enamine has received another expansion update that sets a precedent for Chemical Space exploration: with its release, customers can discover over 20 billion compounds with drug-like properties. This is the largest commercially available number of molecules out there!

Fast and easy access to novel chemical entities is crucial for drug discovery. In general, conventional high-throughput and virtual screening campaigns reach their limits at several millions of compounds. Yet chemical diversity is scattered over the huge Chemical Space and calls for innovative solutions to mine from the endless possibilities. With the latest release of infiniSee 3.0 РAndromeda you have the tool at hand to browse through the recent update of the REAL Space within a minute. Here you are in full control of what happens; you can select pharmacophore features to be important and thus also required in your search results or play around with the diversity of compounds to find alternative scaffolds for your target. The FTrees approach is able to discover molecular entries which would otherwise be discarded for their low Tanimoto similarity.

The winning formula may seem pretty obvious on the first sight: a variety of unique building blocks and 15 years of chemical expertise. Combining stanrdard chemical transformations, with metal catalyzed reactions, ring closures, and coupling reactions, Enamine is able to offer a broad variety of molecular scaffolds for customers. After fine-tuning all those factors and mixing it with BioSolveIT technology, the REAL Space containing 20 billion accessible compounds is built. It may be hard to understand how much 20 billion actually is. Imagine a grain of sand would represent a single compound of the REAL Space. With 20 billion grains of sand (and thus accessible compounds) you could fill up 170 bath tubs.

But what happens on the journey starting with your compound at hand and novel intellectual property being delivered infront of you door? Let’s take a look behind the curtains with vemurafenib as an example.

 

infiniSee will perform a fuzzy pharmacophore search in the vast REAL Spaceselect compounds of interest and order them