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Peripheries of molecular projection in three-dimensional space and studies of quantitative structure-activity relationships
Abstract
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 descriptors 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.
