147× Hit Rate Improvement with CHEESE

The challenge

[Client, anonymized] needed to identify novel bioactive molecules against a difficult target where classical 2D fingerprint screening was returning too few validated hits to justify the downstream chemistry.

The approach

CHEESE 3D shape and electrostatic similarity search across the Enamine REAL library (5.5B molecules) surfaced candidates that share the query's binding geometry and electrostatic profile — not just its 2D substructure — in seconds, on-prem.

The result

• 147× hit rate improvement vs. baseline 2D fingerprint screening
• 200 days of docking compute eliminated
• [N] validated hits confirmed in vitro

Talk to us

Bring your target and see what CHEESE surfaces across 40+ trillion molecules.