To generate a candidate compound, compound fragments (112 to 115) in a fragment library (101) are input into an active site (102) to perform initial packing. Using a field of force in which atoms repel each other when they are close energetically and attract each other when they are apart, so-called shaking is performed by an MD calculation, thereby stabilizing the compound fragments (112 to 115) packed into the active site (102). Further, at obtained stable locations of the compound fragments, monoatoms are packed and fragments are bonded together. As a result, a candidate ligand structure (103) is output. IMAGE
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