Find biologically relevant replacements to known cores and scaffolds in just a few clicks
Powered by Cresset’s field technology, Spark’s ‘product-centric’ approach to bioisosteric replacement enables users to rapidly generate diverse, non-obvious bioisostere ideas in a variety of different experiments.
With scaffold hopping, you can ask Spark to generate ideas for cores with different chemical structure from your original scaffold, but similar in terms of electrostatic and shape. In this way, Spark can help you identify new lead or back-up series, find freedom to operate in congested IP spaces, expand and protect your own IP.
Wizards make running Spark experiments simple by guiding you step-by-step through experiment set-up and execution. In a scaffold hopping experiment, you select the core of your molecule to replace, and in just a few clicks, Spark generates a list of new possible alternatives with similar electrostatic and shape properties, but different chemical structure.
The cores will be taken from your choice of Cresset-generated fragment databases available to all Spark users. Fragments are derived from real molecules from a variety of sources: commercially available compounds and reagents, literature reported compounds, patent data, degrader linkers, agrochemical compounds, small molecule crystal structures, and theoretical ring systems. You can also create your own fragment databases if you wish, using Spark’s database generator.
After the experiment completes, Spark integration within Flare gives access to a wide range of methods for result refinement and post-processing, including Electrostatic Complementarity™, docking, MM/GBSA, Flare FEP.