CAJ | 학술논문

量化构效关系( QSAR)是用来预测单一系列化合物结构和效应关系的方法，近年来逐渐应用于纳米材料毒性高通量筛选和预测。本文结合传统QSAR研究方法以及金属纳米材料结构和毒性特点，探讨目前金属纳米材料QSAR研究方法，主要针对仪器测量和量子化学等结构描述符获取方法，金属纳米材料毒理学实验数据质量评定标准，支持向量机、人工神经网络等模型构建方法，留一法、留多法等模型验证方法的研究进展及所面临的研究难点进行了综述，并对该领域的进一步研究进行了展望。
양화구효관계( QSAR)시용래예측단일계렬화합물결구화효응관계적방법，근년래축점응용우납미재료독성고통량사선화예측。본문결합전통QSAR연구방법이급금속납미재료결구화독성특점，탐토목전금속납미재료QSAR연구방법，주요침대의기측량화양자화학등결구묘술부획취방법，금속납미재료독이학실험수거질량평정표준，지지향량궤、인공신경망락등모형구건방법，류일법、류다법등모형험증방법적연구진전급소면림적연구난점진행료종술，병대해영역적진일보연구진행료전망。
Quantitative structure activity relationship ( QSAR ) study attempts to correlate chemical structure with activity using statistical approaches and is now being applied to high throughput toxicity screening and prediction of nanomaterials. This paper is interded to discuss the present QSAR study methods of nanomaterials based on traditional QSAR study, such as the use of measurement instrument and quantum chemistry methods of structure descriptor selection, evaluation criteria for the quality of published experimental data on nanomaterials, modeling methods such as K-nearest neighbor ( KNN) and support vector machine(SVM), validation methods such as leave-one-out(LOO) and leave-N-out ( LNO) . We also review the problems and challenges existing in this area and predict future development.