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 check 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 determine key structural options which can be important for binding to the goal protein. This data can be utilized to design new ligands with improved affinity and selectivity.
