- 相关推荐
Holographic quantitative structure-activity relationship for prediction acute toxicity of benzene derivatives to the gup
Abstract： Holographic quantitative structure-activity relationship(HQSAR) is an emerging QSAR technique with the combined application of molecular hologram, which encoded the frequency of occurrence of various molecular fragment types, and the subsequent partial least squares(PLS) regression analysis. In this paper, the acute toxicity data to the guppy(poecilia reticulata) for a series of 56 substituted benzenes, phenols, aromatic amines and nitro-aromatics were subjected and this resulted in a model with a high predictive ability. The influence of fragment size and fragment distinction parameters on the quality of HQSAR model was investigated. The robustness and predictive ability of the model were also validated by leave-one-out (LOO) cross-validation procedure and external testing data set. 作 者： HUANG Hong WANG Xiao-dong DAI Xuan-li YU Ya-juan WANG Lian-sheng 作者单位： State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing 210093, China. 期 刊： 环境科学学报(英文版) ISTICSCI Journal： JOURNAL OF ENVIRONMENTAL SCIENCES 年，卷(期)： 2004, 16(3) 分类号： X174 Keywords： benzene derivatives HQSAR molecular hologram acute toxicity guppy (poecilia reticulata)【Holographic quantitative structure-a】相关文章：
Information flow and controlling in regularization inversion of quantitative remote sensing07-16
Quantitative Structure-activity Relationship Study on the Antioxidant Activity of Carotenoids11-03
QUANTITATIVE STUDY OF SOIL EROSION AND ELEMENT RUN-OFF IN THE SONGHUA LAKE VALLEY07-04
Sequence Analysis and Quantitative Detection of Norwalk-like Viruses in Cultured Oysters of China08-01
Comparing the soil quality changes of different land uses determined by two quantitative methods07-31