Gute B D, Basak S C
Natural Resources Research Institute, University of Minnesota 55811, USA.
SAR QSAR Environ Res. 1997;7(1-4):117-31. doi: 10.1080/10629369708039127.
Four classes of theoretical structural parameters, viz., topostructural, topochemical, geometrical and quantum chemical descriptors, have been used in the development of quantitative structure-activity relationship (QSAR) models for a set of sixty-nine benzene derivatives. None of the individual classes of parameters was very effective in predicting toxicity. A hierarchical approach was followed in using a combination of the four classes of indices in QSAR model development. The results show that the hierarchical QSAR approach using the algorithmically derived molecular descriptors can estimate the LC50 values of the benzene derivatives reasonably well.
在为一组69种苯衍生物建立定量构效关系（QSAR）模型时，使用了四类理论结构参数，即拓扑结构、拓扑化学、几何和量子化学描述符。没有哪一类单独的参数在预测毒性方面非常有效。在QSAR模型开发中，采用了一种分层方法，将这四类指标结合使用。结果表明，使用算法推导的分子描述符的分层QSAR方法能够较好地估计苯衍生物的半数致死浓度（LC50）值。
