کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2486101 | 1114375 | 2007 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Implementing Molecular Connectivity Theory, a Basic Tool in Modeling Drugs
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موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
اکتشاف دارویی
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چکیده انگلیسی
The concepts of chain graph, general graph, and complete graph have been used to implement the graph framework of molecular connectivity (MC) theory. Some concepts of this theory have been addressed using “external” theoretical concepts belonging mostly to quantum or structural chemistry, with no direct counterpart in graph theory. Thus, while the concept of chain graph can be used to tackle the cisâtrans isomerism problem, the concept of pseudograph, or general graph can be used to tackle the description of the sigmaâ, piâ, and nonbonding nâelectrons. The concept of complete graph can instead be used to tackle the electron core problem of the atoms of a molecule. Graph concepts can also be used to tackle the problem of the hydrogen contribution in hydrogen depleted graphs, which are encoded by the aid of a perturbation parameter, which differentiates between compounds with similar hydrogenâsuppressed chemical graphs, like the graphs of CH3F and BH2F. These concepts have allowed redesign of a central parameter of MC theory, the valence delta, giving MC indices with improved model quality as exemplified here with different properties for each treated topic. © 2007 WileyâLiss, Inc. and the American Pharmacists Association J Pharm Sci 96:1856-1871, 2007
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmaceutical Sciences - Volume 96, Issue 8, August 2007, Pages 1856-1871
Journal: Journal of Pharmaceutical Sciences - Volume 96, Issue 8, August 2007, Pages 1856-1871
نویسندگان
Lionello Pogliani,