METABOLIC ANALYSIS PROGRAM, METABOLIC ANALYSIS APPARATUS, AND METABOLIC ANALYSIS METHOD

摘要

PPROBLEM TO BE SOLVED: To easily predict a metabolic reaction. PSOLUTION: A ring structure of a predicted target compound which is in a two-dimensional structural formula is arranged so as to be in an identical position as a ring structure of a template generated by superimposing the two-dimensional structural formulae of a plurality of compounds capable of forming a complex with a predetermined enzyme. Among the predicted target compounds overlapping with a metabolic target site of the template, predicted target compounds other than those determined as being unable to access a metabolic active center site of the enzyme, or those having the same charge as that of the metabolic active center site are determined to be metabolizable compounds. Then, based on the level of the contribution of each atom included in the template during a metabolic reaction of the enzyme, the metabolic target site of the metabolizable compound is determined, and a structural formula of a compound obtained after the metabolic reaction of the metabolizable compound whose metabolic target site has been determined is determined by using known metabolite information. PCOPYRIGHT: (C)2011,JPO&INPIT