We build Ultra Large Reaction Spaces containing intellectual property free regions (FreeRingSpace™)
An Ultra Large Reaction Space (ULRS) is a chemical data space created through the analysis of relationships between hundreds of thousands of starting materials, called Building Blocks, and hundreds of medicinal chemistry Transforms. The Transforms represent different chemical reactions and include reaction site specific rules regarding when reactions of interest are likely to occur.
This approach enables Actyon to predict which molecules may be synthesized from a collection of Building Blocks and selected Transforms. We use validated Transforms to forecast which of the billions of potential reactions in a ULRS can successfully produce synthetic products.
Each ULRS is designed to contain synthetically accessible* molecules which contain novel ring systems. This strategy enables us to rapidly explore and identify bioactive compounds from intellectual property free regions (FreeRingSpace™) within the reaction space.
We discover and explore FreeRingSpace™ using novel plain ring systems.
The FreeRingSpace™ plain ring systems approach enables us to identify intellectual property free regions of ultra large reaction spaces.
By intellectual property free we mean the molecules, and more importantly their structural scaffolds based on plain ring systems, have not been reported in public sources and that are not likely to be implicated in existing global patents.
In the accompanying table, examples of novel plain ring systems are shown on the left, and examples of intellectual property free molecules are on the right.
Plain ring systems provide a strategy for broad intellectual property claims around new compounds in comparison to the narrower variations defined by Murcko Scaffolds and Markush definitions.
Combined with SAVI based synthesis routes for specific compounds, the plain ring system approach provides a basis for strong composition of matter patents.
* Actyon’s synthetic forecasting is based upon a proprietary version of the Synthetically Accessible Virtual Inventory (SAVI) approach which was developed and validated at the US National Cancer Institute by Dr. Marc Nicklaus’ CADD Team.
