Using molecular graphics, molecular mechanics, quantum chemistry and electrostatic potential methods to study structure-property relationship on pesticides (XIII) - Studies on three-dimensional quantitative structure-activity relationship between the structures of O-(4-quinazolinyl)oxime ethers andtheir antiviral activity

In this paper, Comparative Molecular Field Analysis(CoMFA) method is applie d to study the three-dimensional quantitative structure activity relationsh ip (3D-QSAR) on a set of O-(4-quinazolinyl) oxime ethers. The molar refract ivity(MR) and the dipole moment(DIPOLE) of the molecules here can be used a s the third and the fourth field respectively in CoMFA studies. Then the re sults of PLS analysis are: r(cv)(2) (leave-one-out) = 0.443, r(2)(no valida tion) = 0.932, which show that the model established is reasonable, and mos t of the predications are in good agreement with the experiment. Based on t he contour maps, a hypothetical interaction model can be obtained, thus a n ovo design can be started from it.