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 useful insights into the structure-activity relationship (SAR) of a sequence of ligands. By aligning the ligands primarily based on their widespread pharmacophore, researchers can establish key structural options which might be important for binding to the goal protein. This data can be utilized to design new ligands with improved affinity and selectivity.
