A new docking feature enables medicinal and computational chemists to find novel results not mapped by an existing starter or reference molecule.
“The introduction of docking to Spark is an exciting development which will enable research chemists to explore unoccupied pockets in the target protein and map out new protein-ligand interactions.” says Dr Giovanna Tedesco, Head of Products.
“We have also made significant improvements to the more traditional Spark calculation methods, which increase the accuracy with which the tool finds new bioisosteres. These enhancements will further support researchers in their efforts to generate chemically diverse candidates to escape IP and toxicity traps.”
Image: The new docking feature enables Spark users to find fragments picking ligand-protein interactions directly from the protein active site.