Patent ID: 8036831

Claim:
A ligand screening apparatus which screens for a ligand that binds to a protein when coordinate data of the protein of single chain or plural chains is given, the apparatus comprising: a post-structural-change protein coordinate data selecting unit that conducts structural change in the coordinate data of the protein while considering dynamic behavior, wherein said structural change is performed using an induced-fit parameter reflecting induced fit on the coordinate data of the protein and post-structural-change protein coordinate data is selected; a spatial point designating unit that designates a spatial point at which superposition with the ligand is to be conducted from the post-structural-change protein coordinate data selected by the post-structural-change protein coordinate data selecting unit; an interaction function calculating unit that calculates an interaction function when the protein and the ligand bind to each other using the spatial point designated by the spatial point designating unit and a ligand coordinate data of the ligand; and a ligand evaluating unit that evaluates the ligand that binds to the protein based on the interaction function calculated by the interaction function calculating unit.