BBAuthors: Sun, Guohui; Advisor: -; Participants: Hao, Yuxing; Fan, Tengjiao; Sun, Xiaodong; Liu, Yongdong; Zhang, Na; Zhao, Lijiao; Zhong, Rugang; Peng, Yongzhen (2019)
Nitroaromatic compounds (NACs) are an important type of environmental organic pollutants. However, it is lack of sufficient information relating to their potential adverse effects on human health and the environment due to the limited resources. Thus, using in silico technologies to assess their potential hazardous effects is urgent and promising. In this study, quantitative structure activity relationship (QSAR) and classification models were constructed using a set of NACs based on their mutagenicity against Salmonella typhimurium TA100 strain. For QSAR studies, DRAGON descriptors together with quantum chemistry descriptors were calculated for characterizing the detailed molecular i... 
