Patent ID: 6937940

Claim:
A method for superposing molecular structures of a plurality of compounds comprising a plurality of characteristic groups, said method comprising: (i) dividing said plurality of characteristic groups of said plurality of compounds into four types selected from a hydrophobic group, which comprises aliphatic chain/ring group, aromatic ring group, a halogen group, and mixtures thereof, wherein one or more aromatic ring dummies are placed at upper and lower positions away from said aromatic ring, a hydrogen-bonding donor group, a hydrogen-bonding acceptor group, and a hydrogen-bonding donor/acceptor group; (ii) fixing a molecule of a first compound from said plurality of compounds having a large radius of inertia calculated from said plurality of characteristic groups; (iii) performing superposition among a set of characteristic groups with the same nature between said first compound and a second compound from said plurality of compounds to obtain superposed groups by carrying out operations of translation and rotation in the neighborhood of said first compound; (iv) assigning scores to said set of characteristic groups present in said superposed groups; (v) summing up said scores of said superposed groups.