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Three-Dimensional Structure-Activity Relationships of Synthetic Pyrethroids: 2. Three-Dimensional and Classical QSAR Studies

2000; Wiley; Volume: 19; Issue: 5 Linguagem: Inglês

10.1002/1521-3838(200012)19

1521-3838

Hiroshi Chuman, Satoru Goto, Mami Karasawa, Mikio Sasaki, Umpei Nagashima, Keiichiro Nishimura, Toshio Fujita,

Molecular spectroscopy and chirality

A novel 3D-QSAR procedure, the Voronoi Field Analysis, was applied to four series of synthetic pyrethroids individually and as combinations to understand the physicochemical meaning of the series differentiation of the classical QSAR pattern into two types. The 3D-QSAR correlation equation for each series was physicochemically nearly equivalent with the corresponding classical QSAR equation. The differentiation was not totally inconsistent with information about the degree of the 3D structural similarity among corresponding reference compounds from the four series. The comparison of the classical QSAR with the 3D counterpart gave invaluable suggestions about criteria of the 3D procedure.