Visual feedback on new molecule designs to understand ligand binding, structure-activity relationships and rank 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 showing a protein surface and it’s Electrostatic Complementarity to a bound ligand (PDB entry 4UIV) illustrating areas where protein-ligand electrostatics are favorable (green) and where electrostatics could be improved (red)
PDB entry 4G31 illustrating that full protein interaction potential maps can guide the placement of ligand atoms. Positive (red) protein surfaces map where negative (blue) ligand surfaces could fill, indicating what ligand electrostatics could work well. Electrostatically favorable water positions are also visible indicating where you might replace the water with polar interactions on the ligand.
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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