Chemspace Freedom Space 5.0 is now integrated with Pharmacelera's exaScreen® for 3D ultra-large virtual screening.
Virtual screening at 296 billion compound scale is operationally tractable only if the library is synthetically grounded from the start. Freedom Space 5.0 was designed around that constraint: every compound maps to accessible building blocks and validated synthesis routes.
Ultra-large screening introduces a second constraint: scoring quality. Traditional 2D fingerprints often fail in geometry-sensitive systems where shape complementarity and electrostatics drive selectivity. Pharmacelera's exaScreen® applies 3D QM- and ML-derived descriptors to address this: scoring based on molecular shape and electrostatic similarity computed from quantum mechanical ground states, not approximated atom types.
The integration gives researchers a single connected workflow:
- Accurate 3D virtual screening across 296 billion synthetically tractable compounds
- Direct compound sourcing and synthesis initiation within the Chemspace platform, without re-validating accessibility downstream
- Access to scaffolds outside conventional library coverage - expanding the scope for novel IP
- A compressed path from virtual hit to experimental validation
For programs where hit quality, scaffold novelty, and synthetic feasibility must be balanced simultaneously, this integration removes the typical disconnect between computational selection and execution.
