| 摘要 |
<p>PROBLEM TO BE SOLVED: To provide a method for predicting reaction characteristics of a molecule and capable of predicting the presence of analogy of reacting characteristics among various molecules in a high accuracy without the restriction having a mother nucleus in common. SOLUTION: Reaction characteristics of a molecule are predicted by setting a molecule enveloping space 20 to be reflected with a spatial size of the molecule, dividing the molecule enveloping space to a plurality of constituting element spaces 22 characterizing the reaction characteristics of the molecules, providing each probe point on a frontier enveloping face 5 on the molecule enveloping face, calculating a space occupying degree in each constituting element space, calculating an electrostatic energy in each probe point on the frontier enveloping face and calculating the total on the frontier envelope face as an electrostatic factor in the constituting element space, calculating a van der Waals energy in each probe point, calculating the total on the frontier envelope face as a steric factor of the constituting element space to define the space occupying degree, the electrostatic factor and the steric factor as a corresponding reaction characteristic value of the constituting element space and using the reaction characteristics in each constituting element space.</p> |
