Explore Trillions for Ligand-Based Hit Expansion and Scaffold Hopping. Safer and more effective medicines without compromise. Next-Generation 2D and 3D Virtual Screening in Ultra-Large Chemical Spaces for Optimal Hit Expansion, Scaffold Hopping and Lead Optimization.

De-Risk Early-Stage Discovery. Expand IP Protection.

Exhaustively search the largest make-on-demand
compound spaces for active scaffolds in 2D and 3D.

Small molecules are a cornerstone of modern medicine, representing most approved therapeutics, with a consistent rise in new approvals. In drug discovery, hit expansion and scaffold hopping are pivotal strategies for identifying structurally novel lead candidates that mimic the function of known active compounds. These approaches are essential for initiating new medicinal chemistry programs, as they provide pathways to secure novel intellectual property and mitigate or resolve ADMET liabilities. To maximize the likelihood of success for these strategies, we combine physics- and ML-based approaches to enable the most efficient and complete retrieval of highly diverse active scaffolds via exhaustive 2D and 3D analogue search in commercial trillion-scale spaces.