DUYỆT THEO

HỒ SƠ TÁC GIẢ

Tìm kiếm theo: Chủ đề QSAR models

Duyệt theo: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
Hoặc nhập chữ cái đầu tiên:  
Kết quả tìm kiếm từ 1 đến 1 trong 1 kết quả
  • BB

  • Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods

    • Tác giả: Sun, Guohui;  Người hướng dẫn: -;  Người tham gia: 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...