Patent ID: 6070127
Filing Date: 2000-05-30
Classification: G16C

Abstract:
A method of superposing molecular conformations of a plurality of compounds containing a plurality of characteristic groups, comprising:(1) dividing said plurality of characteristic groups into four types selected from hydrophobicity, hydrogen-bonding donor, hydrogen-bonding acceptor and hydrogen-bonding donor/acceptor;(2) fixing a molecule of a first compound from said plurality of compounds having a largest molecular volume and translating, rotating or both a center of mass of each of the remaining compounds of said plurality of compounds to superpose the remaining compounds with said first compound to provide a superposed group of compounds, such that characteristic groups of the same type are overlapped;(3) assigning a score to combinations of characteristic groups present in said superposed group of compounds;(4) summing scores from (3) for said superposed group of compounds to provide a score value for said superposed group of compounds; and(5) repeating steps (1) to (4) until a highest score value for said superposed group of compounds is found.