Ligand superimposition is a method utilized in molecular modeling to align two or extra ligands primarily based on their structural similarity. This system 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 primarily based on their frequent pharmacophore, researchers can determine key structural options which are important for binding to the goal protein. This data can be utilized to design new ligands with improved affinity and selectivity.
