| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method or the like for predicting the activity of a new chemical substance by utilizing an index of the reactivity of a molecule, calculated based on a quantum chemistry calculation by considering even a reactive molecular orbital except a frontier orbital. <P>SOLUTION: The prediction method and the method for predicting the activity of the chemical substance include a step for evaluating the activity of the chemical substance based on the density of the reactive molecular orbital energy possessed by a constituent molecule of the chemical substance according to the object of the activity prediction. The method includes (1) a step for calculating the value ofΣiä(Ei-Es)*Qiμ} when the i corresponds to a specific reactive molecular orbital, (2) a step for setting the calculated value as the energy density of the reactive molecular orbital, and (3) a step for evaluating the activity of the chemical substance based on the set value or the like when the base energy level according to the object of the activity prediction is Es, the intramolecular atom of the chemical substance isα, the molecular orbital of the molecule is i, the orbital energy level of the i acquired by the quantum chemical calculation is Ei, and the electron density at the atomαof the i is Qiμ. <P>COPYRIGHT: (C)2011,JPO&INPIT</p> |
