Semi-empirical topological index: a tool for QSPR/QSAR studies

被引：25
作者：
Junkes, BD
Arruda, ACS
Yunes, RA
Porto, LC
Heinzen, VEF
机构：
[1] Univ Fed Santa Catarina, Dept Quim, BR-88040900 Florianopolis, SC, Brazil
[2] Univ Caxias do Sul, Dept Quim, BR-95070560 Caxias Do Sul, RS, Brazil
来源：
JOURNAL OF MOLECULAR MODELING | 2005年 / 11卷 / 02期
关键词：
topological index; QSPR; QSAR; semi-empirical topological index; aliphatic alcohols;
D O I：
10.1007/s00894-004-0231-8
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The semi-empirical topological index (I-ET), developed to predict the chromatographic retention of a series of organic compounds, is extended to predict other properties and biological activities of aliphatic alcohols. This topological index takes into account the contribution of each individual atom type to the property considered and is able to encode information about structural features of the molecules. The efficiency of this index is verified by high quality Structure - Property and structure - Activity Relationships (QSPR/QSAR) models obtained for several representative physicochemical properties, biological activities and toxicities of aliphatic alcohols. Most of the properties investigated are well modeled ( r > 0.98) employing the I-ET. Cross-validation using the more general leave-one-out method demonstrates that these models are highly statistically reliable. The proposed I-ET index promises to be a useful descriptor in the QSPR/QSAR studies.
引用
收藏
页码：128 / 134
页数：7
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