We are excited to announce the upcoming Chemspace webinar co-hosted with Vsevolod Katritch: "Making the First Move: Efficient Hit and Lead Discovery Using Combinatorial Spaces with V-SYNTHES".

June 19th, 2025
5 PM CET | 8 AM PST

Register now: https://zoom.us/webinar/register/WN_rXf3-jabQfuOzRACPbFWzQ

V-SYNTHES employs initial docking of fragments that represent all scaffold-synthon combinations of the chemical space, iteratively enumerates top-ranking fragments with corresponding synthons, and redocks the most promising intermediates until the fully enumerated molecules are docked and selected for synthesis. This gives more than a 1000-fold acceleration of screening compared to standard VLS in the REAL Space of 11 billion compounds, and even higher acceleration for larger Spaces. Initially, the V-SYNTHES approach was validated by the prospective discovery of novel antagonists for Cannabinoid (CB) receptors and ROCK1 kinase with nanomolar potencies and affinities. 

The next-generation V-SYNTHES2.1 has been developed to fully automate all the steps of screening and accommodate the growing xREAL Space. Further expansion of modular screening into Tera-Scale (currently 3 trillion compounds) can be achieved in V-SYNTHES/DL by implementing Deep Learning-based models at the docking stages, which allows an additional ~50-fold acceleration without sacrificing the accuracy and sensitivity of the screen.
V-SYNTHES applications expanded to new, highly challenging targets, including GPCRs orphans and allosteric pockets, membrane transporters, and enzymes. Complemented by SAR-by-catalog optimization of hits in the same REAL Space, the approach provides a fast and cost-effective platform for quality lead and drug candidate discovery for a variety of classes of therapeutic targets.