摘要
为了预测非反应性麻醉型化合物对发光菌的发光半抑制浓度,评价该类化合物的毒性效应,采用独特的二维HQSAR分析方法,根据分子碎片的类型,将分子结构转变成具有特征的分子指纹,并用数字进行标记。这些标记出的数字作为QSAR的描述符,经过偏最小二乘法计算,建立起化合物结构与生物毒性之间的相关关系,由此所获得的HQSAR预测值与实测值之间也存在较好的相关性,即-1g_(pre)EC_(50)=0.311+0.929(-1g_(exp)EC_(50))(n=13,r=0.964)。这一模型的预测效果明显优于传统的二维QSAR模型,其结果可以为定量评估同类化合物的生物毒性提供可靠依据。
In this study, 2-dimension HQSAR analysis technique has been performed on unreactive narcotic compounds, examining the concentration values causing a 50% inhibition of bioluminescence of Photobacterium phosphoreum after 15 minutes exposure. HQSAR converts the molecules of a data set into counts of their constituent fragments. These fragment counts are then related to biological data using Partial Least Squares (PLS) analysis. A good relationship between predicted data by HQSAR and observed data were obtained: -lgpreEC50 = 0.311+0.929(-lgexpEC50) (n=13, y =0.964). Trials on a number of data sets have shown that HASAR could give more accurate results comparable with sophisticated 2D QSAR techniques for evaluation of toxicity effect.
出处
《上海环境科学》
CAS
CSSCI
CSCD
北大核心
2003年第12期958-961,共4页
Shanghai Environmental Sciences
基金
国家自然科学基金
No.29977008
20177008
关键词
全息定量结构-活性相关
发光菌
生物毒性
预测模型
取代苯类化合物
Hologram quantitative structure-activity relationship Photobactierium phosphoreum Toxicity effect Prediction model
