METHOD FOR COMPUTING SIMILARITIES OF CHEMICAL STRUCTURES AND EVALUATING SAFETY OF COMPOUND, AND MEDICINE SAFETY INFORMATION SYSTEM USING SAME

摘要

PPROBLEM TO BE SOLVED: To provide an algorithm for quantitatively evaluating the similarities of chemical structures by which information service and collection of a user are allowed to function by mutually associating data on the chemical structures of chemical substances with respect to information on the safety of medicines including the teratogenicity of medicines without limiting to document information. PSOLUTION: A method for computing the similarities of chemical structures is composed of: a step of making the respective junction matrixes of a molecule X of a medicine known to be teratogenic and a molecule Y of a general chemical substance unknown to be teratogenic; a step of comparing atomic coding sequences and neighboring atom information arrangements; a step of interchanging the atomic numbers of atoms in the molecule Y; and a step of performing reprocessing after returning to the first step. By the method, the similarities of the molecule Y and all molecules X preliminarily stored in DB are computed and medicine safety evaluation for the molecule Y is scored in the order of decreasing similarity and provided. PCOPYRIGHT: (C)2007,JPO&INPIT