DOCKING SIMULATION PROGRAM, RECORDING MEDIUM RECORDING THE PROGRAM, DOCKING SIMULATION DEVICE AND DOCKING SIMULATION METHOD

摘要

PPROBLEM TO BE SOLVED: To reduce a new medicine development period, and to reduce cost by improving accuracy of a docking simulation result even while suppressing calculation accuracy of docking simulation low. PSOLUTION: In this docking simulation device 500, a selection part 503 executes representative ligand selection processing. A first docking simulation execution part 504 executes first docking simulation processing. An induced-fit execution part 505 executes induced-fit processing, and a second docking simulation execution part 506 executes second docking simulation processing. A determination part 507 determines a ligand wherein a docking score fit for a target protein is obtained from the docking score obtained by the second docking simulation processing. PCOPYRIGHT: (C)2007,JPO&INPIT