Quantitative Structure-Activity Relationship (QSAR) Study of New 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 analy- sis were used to select the descriptors and to generate the equations that relate the structural features to the bio- logical 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.