Generate highly innovative ideas for your project to explore chemical space and escape IP and toxicity traps
Find biologically equivalent replacements for key moieties in your molecule and be guided through the process of growing and linking ligands
Whether your research goal is R-group exploration, patent busting or scaffold hopping, your results will include structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected
Spark gives you a head start, letting you explore the likely results of your substitutions from the desktop before transferring your best ideas to the bench
Grow a ligand into new space, picking ligand-protein interactions directly from the active site, or guided by existing ligands
Spark databases are derived from commercially available screening compounds (eMolecules screening compounds), literature reports (ChEMBL), theoretical ring systems (VEHICLe) and commercial reagents (eMolecules building blocks).
Larger databases are split based on the frequency of occurrence of the fragments.
Spark databases based on small molecule crystal structure data from the Crystallography Open Database and Cambridge Structural Database are also available.
Find fragments picking ligand-protein interactions directly from the protein active site. Use this method to grow ligands and fragments into unoccupied pockets of the target protein, and whenever you wish to find novel results making interactions with the active site of your protein not mapped by an existing starter or reference molecule.
Right: Docking workflow in Spark (PDB: 6TCU). A) A portion of the starter molecule is selected for replacement. B) The selected fragment is deleted. C) A new fragment is attached in a sensible orientation to the truncated starter molecule. D) The pose of the new result molecule is optimized using Lead Finder™.
