取代苯甲酸对植物生长调节活性的拓扑QSAR研究

QSAR study on the regulator activity of substituted benzoic acids to plant ghrowth using topological methods

应用分子图形学技术计算了13种取代苯甲酸的新型分子连接性指数(mXtv)及电性拓扑指数(En).基于向前逐步回归方法,建立了取代苯甲酸对植物生长的调节活性(pC)与4Xpcv、E16、E40的最佳相关模型,其相关系数为0.947,显示高度拟合性与强的预测能力.该模型经Jackknife法检验,具有可靠性与稳健性.

A novel molecular connectivity indix （^mXt^v ） and electro-topological state （ E - state） indexes （En） were acquired by calculating 13 substituted benzoic acids with the technique of molecule graphics. A correlative guantitative model between the ^4Xpv^v, E16, E40 and the regulator activity （pC） of substituted benzoic acids to plant growth was built up based on forward stepwise multiple regression tethniques. The model has good fitness of 0. 947 and strong estimation capability. The reliable and robustness of this model was checked by Jackknifed method.