The methods to explore ultra-large chemical spaces like the Freedom Space and Enamine REAL Space become crucial for drug hunters. 

While working with such big databases, classical virtual ligand screens (VLSs) become a bottleneck in the Drug Discovery process. Therefore, we introduce V-SYNTHES – a modular synthon-based approach to perform hierarchical structure-based screening. This hierarchical combinatorial method enables rapid detection of the best-scoring compounds in the ultra-large chemical space while performing molecular docking of only a small fraction (<0.1%) of the compounds. V-SYNTHES requires thousands of times less computational resources than standard VLS without compromising docking accuracy at any step. 

The technology was developed by Vsevolod Katrich in collaboration with Enamine and Chemspace.

Docking and screening engine is based on ICM-Pro by @MolSoft.

Three chemical spaces are available for the virtual screening: Enamine REAL (31B compounds), Freedom Space (201M), and Chemspace In-Stock Compounds (4.2M). As a result, you will be provided with the potential hits for your specific target.

We can also assist with sourcing and synthesis of compounds and wet screening.

If you think this might be a good fit for your project, just write an email at info@chem-space.com and we’ll provide you with all the details.