Title: Three dimensional holographic vector of atomic interaction field (3D-HoVAIF) for QSPR/QSAR of polychlorinated naphthalenes
Authors: Li, Zhenghua
Chen, Gang
Chen, Zhitao
Xia, Zhining ×
Cheng, Fansheng
Chen, Hua #
Issue Date: 2-Jun-2012
Publisher: Zhongguo ke xue yuan, Fujian wu zhi jie gou yan jiu suo
Series Title: Jie Gou Hua Xue vol:31 issue:3 pages:345-352
Abstract: Three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) is used to describe the chemical structures of polychlorinated naphthalenes(PCNs).After variable screening by stepwise multiple regression(SMR) technique,the liner relationships between gas-chromatographic relative retention time(RRT),298 K supercooled liquid pressures(logPL),n-octanol/air partition coefficient(logKOA),n-octanol/water partition coefficient(logKOW),aqueous solubilities(logSW),relative in vitro potency values(-logEROD) of PCNs and 3D-HoVAIF descriptors have been established by partial least-square(PLS) regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property(activity) relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.
ISSN: 0254-5861
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Design and Synthesis
× corresponding author
# (joint) last author

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