Method for converting information of peripheral space of a three- dimensional compound structure into numerical data and method for converting interactions between a three-dimensional compound structure and peripheral space into numerical data

摘要

A method for converting information of a peripheral space of a three- dimensional compound structure into numerical data is disclosed. This method comprises the steps of designating a peripheral region that includes the entire three-dimensional structure of a compound on the periphery thereof, designating a plurality of small regions in the peripheral region, generating a plurality of points in the peripheral region, calculating the interaction between the three-dimensional structure of a compound and each of points at least included in the points as numerical data so as to allocate the numerical data to corresponding individual points, and determining at least one of numerical data that represents each of the small regions corresponding to the numerical data allocated to each of the individual points. After a representative value of each small region is obtained, the representative value is supplied to a portion that performs various analyzing techniques such as the linear multiple regression method without any statistical defects.