用GFA建立苯衍生物对发光菌毒性的QSAR模型  

QSAR Model of EC_(50) of Photobacterium Phosphoreum for Benzene Derivatives Using GFA

作　　者：王琼[1] 王芳[1] 寇英卫[1] 陈强[2] 

机构地区：[1]兰州大学资源环境学院,甘肃兰州730000 [2]兰州大学大气科学学院,甘肃兰州730000

出　　处：《环境科学与技术》2008年第9期8-10,49,共4页Environmental Science & Technology

基　　金：国家自然科学基金(20307005);甘肃省科技攻关资助项目(2GS057-A52-001-02)

摘　　要：文章用Accelrys公司Material Studio4.0软件计算100个苯衍生物发光菌EC50样本不同类型的分子描述符,并用其中的GFA模块对筛选后的描述符建立了QSAR预测模型。训练集所得的最优的5个模型是同等的,根据r2和r2cv,方程1选为最优模型,其r2=0.933,r2cv=0.929。预测集预测相关系数r2pred为0.70,说明该模型具有较好的预测能力。MS Modeling 4.0 from Accelrys Company was used to calculate diverse molecular descriptors of 100 data, which are EC30 of photobacterium phosphoreum for benzene derivatives, and QSAR predictive models were built by GFA method using selected descriptors. Comparing the top five models, results indicated that they were almost common, with equation 1 as the best predictive model.

关 键 词：遗传函数逼近 QSAR 苯衍生物 发光菌毒性 

分 类 号：X503.2[环境科学与工程—环境工程]