定量构效关系建模及其在联合毒性中应用研究进展  

Progress on QSAR Modeling and Its Application in Joint Toxicity

作　　者：王晓静 刘爱梅[1,2] 徐小庆 陶燕飞 韩崇[1] 袁宗辉 王旭[1,2] WANG Xiao-jing;LIU Ai-mei;XU Xiao-qing;TAO Yan-fei;HAN Chong;YUAN Zong-hui;WANG Xu(College of Veterinary Medicine,Huazhong Agricultural University,Wuhan,Hubei,430070,China;National Reference Laboratory of Veterinary Drug Residues,MOA Key Laboratory for the Detection of Veterinary Drug Residues in Foods,Huazhong Agricultural University,Wuhan,Hubei,430070,China)

机构地区：[1]华中农业大学动物医学院,湖北武汉430070 [2]华中农业大学国家兽药残留基准实验室/农业部食品兽药残留检测重点实验室,湖北武汉430070

出　　处：《动物医学进展》2020年第6期86-90,共5页Progress In Veterinary Medicine

基　　金：国家重点研发计划项目(2018YFC1603005)。

摘　　要：定量构效关系(QSAR)是一种研究化合物的分子结构与其物化性质或生物活性间关系的理论模型。在毒性研究中,化合物大多以混合物的形式存在,不同的化合物组合可能引发不同的联合毒性效应。以往的研究中,关于联合毒性的定性评估已较为成熟,而对于混合毒性的定量研究还很欠缺。因此,联合毒性的QSAR定量研究成为了近年来的研究热点。论文介绍了QSAR模型在毒性研究中数据的来源、应用最广与效果最优的定量关系建立方法,提出了混合分子结构描述符的筛选过程,阐明了QSAR模型的内外部验证过程,并对其在药物、化学混合物和重金属联合毒性中的应用进行列举,揭示了其存在的问题并对其发展进行了展望。Quantitative structure-activity relationship(QSAR)is a theoretical model to study the relationship between the molecular structure of compounds and their physicochemical properties or biological activities.In toxicity studies,compounds mostly exist in the form of mixtures,and different combinations of compounds may lead to different combined toxic effects.In previous studies,the qualitative evaluation of combined toxicity has been relatively mature,while the quantitative and generation mechanism of mixed toxicity is still lacking.Therefore,QSAR research on combined toxicity has become a research hotspot in recent years.In this paper,the sources of the data,the most widely used and optimal quantitative relationship establishment method were introduced,the screening process of the hybrid molecular structure descriptor was proposed,the internal and external verification process of the models were clarified.The applications of drugs,chemical mixtures and heavy metals were listed and the problems and developments for QSAR were revealed.

关 键 词：定量构效关系 混合物 联合毒性 抗生素 重金属 

分 类 号：S859.82[农业科学—临床兽医学]