METHOD AND APPARATUS FOR CLASSIFICATION OF LIGAND BY USING MOLECULAR VIBRATIONAL FREQUENCY PATTERNS

摘要

PURPOSE: A method for classifying ligands is provided to simply predict and analyze the ligands using molecular vibrational frequency whether a ligand functions as an agonist or an antagonist without a test of functioning patterns of various candidate ligands. CONSTITUTION: A method for classifying ligands comprises the steps of: acquiring three-dimensional structural data information of a candidate ligand; geometrically optimizing the data and converting the structure of the candidate ligand into a structure of a minimum energy level state; calculating vibrational frequency of a candidate ligand molecule with the converted structure; and predicting the action of the candidate ligand using the vibrational frequency. A method for predicting the action of the candidate ligand comprises the step of: comparing similarity of vibrational frequency between the candidate ligand and a subject ligand molecule; and obtaining schematic diagram. [Reference numerals] (AA) Collect 3-D SDF data; (BB) Geometrically optimize (GAMESS, Gaussian, etc.); (CC) Calculate vibrational frequency of a molecule; (DD) Calculate and arrange vibrational spectrum; (EE) Total intervals of molecular vibrational frequency by each section (corralled intensity of molecular vibrational frequency, CIMVF); (FF) Arrange vibrational spectrum 475000 matrix (CIMVF) and analyze a cluster; (GG) Draw schematic diagram and predict the action of a candidate ligand