【摘 要】
：
A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity
【机 构】
：
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, Chin
【出 处】
：
Chinese Journal of Chemistry
论文部分内容阅读
A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descrip-tors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO2 position on the benzene ring.
A new index, ie, the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descrip-tors are much better than that obtained by using the areas (ie, shadows) of projections of the compounds. Even better results were achieved by using the combination of the descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO2 position on the benzene ring.
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