Abstract:
:A topological parameter is defined as an integer value of a given local or global invariant of a molecular graph. We examined three types of local graph invariants, the vertex degrees (0EC), the extended connectivity of first order (1EC), and the numbers of paths of length two (P2), as elementary invariants for construction of quantitative structure-activity relationships (QSAR). We also examined combined invariants, obtained by multiplying one of these three elementary types with another (i.e., [0EC.1EC], [0EC.P2], and [1EC.P2]), as graph invariants. Finally, global invariants were used in the QSAR analyses, codifying the presence and nature of cycles in the molecular structures under consideration. We used the correlation weights of these invariants to obtain optimal descriptors. These descriptors have been used in one-variable models to predict toxicity toward Daphnia magna for a set of pesticides. Statistical characteristics of the best model, based on the correlation weight of local topological parameters (the [0EC.P2]) together with the global topological parameters, are the following: n=220, r2=0.7822, s=0.849, F=783 (training set); n=42, r2=0.7388, s=0.941, F=113 (test set). The role of these topological parameters is discussed.
journal_name
Bioorg Med Chemjournal_title
Bioorganic & medicinal chemistryauthors
Toropov AA,Benfenati Edoi
10.1016/j.bmc.2005.11.060subject
Has Abstractpub_date
2006-04-15 00:00:00pages
2779-88issue
8eissn
0968-0896issn
1464-3391pii
S0968-0896(05)01160-0journal_volume
14pub_type
杂志文章abstract::The effects of additional substituents covering the prime-site of retro-inverso (RI)-modified HTLV-1 protease inhibitors containing a hydroxyethylamine isoster were clarified. Stereo-selective construction of the most potent isoster backbone was achieved by the Evans-aldol reaction. Addition of N-acetylated d-amino ac...
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journal_title:Bioorganic & medicinal chemistry
pub_type: 杂志文章
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journal_title:Bioorganic & medicinal chemistry
pub_type: 杂志文章
doi:10.1016/j.bmc.2005.11.045
更新日期:2006-04-15 00:00:00
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journal_title:Bioorganic & medicinal chemistry
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journal_title:Bioorganic & medicinal chemistry
pub_type: 杂志文章
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