METHOD FOR CONVERTING PERIPHERAL SPACE INFORMATION OF THREE-DIMENSIONAL COMPOUND STRUCTURAL FORMULA INTO NUMERICAL DATA AND METHOD FOR CONVERTING CORRELATION BETWEEN THE STRUCTURAL FORMULA AND ITS PERIPHERAL SPACE INTO NEUMERICAL DATA

摘要

PURPOSE: To attain a method capable of executing structure-activity correlation using the peripheral space information of a three-dimensional (3D) structural formula of a compound and executing also factor analysis using linear multiple regression or the like. CONSTITUTION: The method is provided with a lst process (S2) for setting up a peripheral area including the whole of a 3D compound structural formula previously determined by a process (S1) on the periphery of the structural formula, a 2nd process (S3) for setting up plural small areas in the peripheral area, a 3rd process (p4) for generating many points in the peripheral area, a 4th process (S5) for calculating the action of the structural formula upon individual points included in plural small areas out of the many points as numerical data and allocating the numerical data to corresponding individual points, and a 5th process (S6) for determining one or plural numerical data representing each small area based upon the numerical data allocated to the individual points. When a representative value in each small area is obtained, the representative value is directly transferred to various analytical methods such as linear multiple regression to execute respective analyses (S7).