QSAR Study on Some N-[5-(2-Furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-Substituted-5-(2-furanyl)-2-methyl-3h-thieno-[2,3-d]pyrimidin-4-ones Using Three-dimensional Holographic Vector of Atomic Interaction Field
cnki(2009)
Abstract
Study on the quantitative structure-activity relationship (QSAR) of 26 compounds, N-[5-(2-furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted-5-(2-furanyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.
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Key words
three-dimensional holographic vector of atomic interaction field (3D-HoVAIF),thienopyrimidones,quantitative structure-activity relationship (QSAR)
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