Ligand searching device, ligand searching method, program, and recording medium

A ligand screening method 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 method comprising:

• post-structural-change protein coordinate data selecting step that effects structural change in consideration of dynamic behavior using induced-fit parameter reflecting induced fit on the coordinate data of protein and selects post-structural-change protein coordinate data;
• spatial point designating step 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 step;
• interaction function calculating step 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 step and a ligand coordinate data of the ligand;
• and
• ligand evaluating step that evaluates the ligand that binds to the protein based on the interaction function calculated by the interaction function calculating step.

A program which makes a computer execute a ligand screening method 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 method comprising:

• post-structural-change protein coordinate data selecting step that effects structural change in consideration of dynamic behavior using induced-fit parameter reflecting induced fit on the coordinate data of protein and selects post-structural-change protein coordinate data;
• spatial point designating step 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 step;
• interaction function calculating step 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 step and a ligand coordinate data of the ligand;
• and
• ligand evaluating step that evaluates the ligand that binds to the protein based on the interaction function calculated by the interaction function calculating step.