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Peripheries of molecular projection in three‐dimensional space and studies of quantitative structure‐activity relationships
Author(s) -
Zhang QingYou,
Luo CaoCao,
Qi YuHua,
Dong Lin,
Wang Jun,
Xu Lu
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220622
Subject(s) - chemistry , projection (relational algebra) , nitrobenzene , benzene , representation (politics) , plane (geometry) , position (finance) , space (punctuation) , ring (chemistry) , molecule , planar projection , quantitative structure–activity relationship , stereochemistry , geometry , orthographic projection , algorithm , organic chemistry , mathematics , law , economics , catalysis , linguistics , philosophy , finance , politics , political science
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 NO 2 position on the benzene ring.