Electrostatic Complementarity™ (EC) scores and maps provide rapid activity prediction with visual feedback on new molecule designs, and prove invaluable for understanding ligand binding, structure-activity relationships and for ranking new molecule designs.
Flare uses the XED force field to calculate a detailed map of the electrostatic character of the protein active site and your ligand. The interaction potentials provide you with vital knowledge of the fundamental processes that underlie ligand-protein binding, helping you to perfect the design of new molecules.
PDB entry 4UIV illustrating areas where protein-ligand electrostatics are favorable (green) and where electrostatics could be improved (red).
Interaction fields can be mapped onto protein surfaces allowing quick and easy visual assessment of electrostatic trends across protein families.
Designing new ligands in Flare gives you immediate feedback on electrostatic changes while viewing your molecule in the protein active site.
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