Identify linkers, from real chemistry, to join two ligands using bioisostere replacement in Spark
Many drug targets hold multiple binding areas within their protein active site. In situations where two ligands or fragments have been identified at adjacent binding sites, Spark’s ‘Join Two Ligands’ experiment enables design scientists to find a suitable linker and form a larger molecule that combines the binding interactions of the two starter structures.
Once the calculation is complete, the diverse collection of novel results produced by Spark will be displayed. These results show the scored fragments alongside additional information and property-based coloring to facilitate results triaging and prioritization. Spark results can be visualized in three different modes, each offering different views and groupings of molecular data.
Results can also be exported into our CADD platform Flare™ to help you prioritize, via a wide portfolio of ideas and methods, the best molecules to make.