Discover new directions for your project using bioisosteres
Spark is an exciting and powerful way of generating novel and diverse structures for your project. Spark uses Cresset’s field technology to find biologically equivalent replacements for key moieties in your molecule, enabling you to find new structures in new chemical space.
Use Spark to optimize your leads and improve your IP position, or to switch scaffolds completely while retaining activity and minimizing ADME and toxicity issues. With Spark you will:
- Generate highly innovative ideas for lead molecules in new areas of chemical space, overcoming the ‘chemotype trap’.
- Use filters to find the result with the right mix of physicochemical properties and biological activity.
- Tailor results by selecting the chemistry allowed for the replacement moieties.
- Visualize results in detail side-by-side, or cluster similar chemical scaffolds.
- Search for moieties from real, published or unexplored compound databases or create your own custom databases.
Platforms: Windows, Linux, Mac, CLI, Pipeline Pilot. Learn more.
This new release which includes:
- Predictive ADMET models in the Spark results table.
- Incorporation of the next generation of our proprietary molecular mechanics XED force field.
- Extended clustering capability.
- Simplified user interface.
Working with Spark
Spark has an easy to use interface that quickly generates a range of lead molecules from an initial 2D structure and helps you choose the most innovative and tractable leads with the properties you need.
Experience the advantage of field based chemistry
Above left: Atorvastatin (Lipitor), a best selling statin.
Above right: An unprotected, bioisosteric compound discovered by Spark that is likely to have similar biological activity.