Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quantitative Structure-Activity Relationship(QSAR) Study of New Fluorovinyloxycetamides

  • Published : 20010400
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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.

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