Predict effective macrocyclization strategies
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.
Macrocyclization of pharmaceutical compounds presents several advantages such as diverse functionality, favorable drug-like properties, and increased selectivity. Macrocycle formation using Spark can help drug discovery scientists find ligands for ‘difficult to drug’ binding pockets.
Wizards make running Spark experiments simple, by guiding you step-by-step through experiment set-up and execution. In a macrocyclization experiment, you select which regions should be joined by the cyclization process, and in a few clicks Spark finds linkers of suitable length, and with the attachment point atom types you have specified.
The linkers 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 linker database 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.
