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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 22, Number 4
BKCSDE 22(4)
April 20, 2001 

 
Title
Quantitative Structure-Activity Relationship (QSAR) Study of New Fluorovinyloxyacetamides
Author
Doo Ho Cho, Sung Kwang Lee, Bum Tae Kim, Kyoung Tai No
Keywords
QSAR, Genetic algorithm (GA), Fluorovinyloxyacetamides
Abstract
Quantitative Structure-Activity Relationship (QSAR) have been established of 57 fluorovinyloxyacetamides compounds to correlate and predict EC50 values. Genetic algorithm (GA) and multiple linear regression analysis were used to select the descriptors and to generate the equations that relate the structural features to the biological activities. This equation consists of three descriptors calculated from the molecular structures with molecular mechanics and quantum-chemical methods. The results of MLR and GA show that dipole moment of z-axis, radius of gyration and logP play an important role in growth inhibition of barnyard grass.
Page
388 - 394
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