METHOD FOR PROBING AT LEASE ONE BINDING SITE OF A PROTEIN

摘要

At least one binding site of a protein is probed by calculating a set of molecular dynamic trajectories of a protein-ligand complex family. At least one script is applied to the molecular dynamic trajectories to form a set of tensors, and at least one second script is applied to the set of tensors to integrate the set of tensors with experimental binding data corresponding to the protein-ligand complex family to form a primary image of the binding site, thereby probing the binding site of the protein.