Ligand superimposition is a method utilized in molecular modeling to align two or extra ligands based mostly on their structural similarity. This method is often employed in computer-aided drug design (CADD) to match the binding modes of various ligands to a goal protein.
Ligand superimposition can present invaluable insights into the structure-activity relationship (SAR) of a collection of ligands. By aligning the ligands based mostly on their widespread pharmacophore, researchers can establish key structural options which can be important for binding to the goal protein. This info can be utilized to design new ligands with improved affinity and selectivity.
