Using multi-dimensional scaling method to predict biological toxicity of nitrobenzene derivatives
Cao Zhong · Journal of Changsha University of Science & Technology · 2008
The multi-dimensional scaling(MDS)method was applied to systematically study the quantitative structure-activity relationship of nitrobenzene derivatives which is based on their substituted group structure descriptor characterized with six group parameters.It begins with the data of similarity measurement or non-similarity measurement between the objects of a group.Then,the scales of the group objects in a low dimension space is proposed.The results indicate that the method could separate the training subset from high activity region,middle and lower activity region by mapping these multiple descriptor values into a 2D plane.Furthermore,distribution rule of biological toxicity for nitrobenzene derivatives was obtained in good accordance with experimental database.