Tool for automated protein-ligand binding site extraction #cheminformatics #Journal #memo (opens in new tab)

Understanding protein-ligand interaction is important for rational drug design. We can use X-ray co crystal structures for SBDD and information of ligand binding site is essential reagion. For example QM/MM approach applies QM level calculation to around binding site and applies MM to far from binding site. QM often offer more accurate energy state butContinue reading "Tool for automated protein-ligand binding site extraction #cheminformatics #Journal #memo"