DRUG-METABOLIZING ENZYME PREDICTION APPARATUS

摘要

The drug-metabolizing enzyme prediction apparatus according to the present invention acquires compound structure information; identifies binding site information and molecular species information corresponding to the compound structure information, from the compound structure information acquired, based on a binding-site identifying condition; specifies a pinching point which is an atom binding at least between a reactive site and a binding site, the reactive site that is a site where a metabolic reaction occurs in a compound and a drug-metabolizing enzyme, from the binding site information identified and the compound structure information; acquires pinching point information on the pinching point specified and reactive site information on the reactive site bound to the pinching point; identifies the reactive site information acquired based on a reactive-site identifying condition; and identifies the pinching point information acquired, based on a pinching-point identifying condition.