Ligand superimposition is a way utilized in molecular modeling to align two or extra ligands primarily based 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 precious insights into the structure-activity relationship (SAR) of a collection of ligands. By aligning the ligands primarily based on their frequent pharmacophore, researchers can establish key structural options which might be important for binding to the goal protein. This info can be utilized to design new ligands with improved affinity and selectivity.
