A new method for indirect evaluation of molecular shape similarity

被引：0

作者：

Podlipnik, C

Solmajer, T

Koller, J

机构：

[1] Univ Ljubljana, Fac Chem & Chem Technol, SI-1000 Ljubljana, Slovenia

[2] Natl Inst Chem, SI-1000 Ljubljana, Slovenia

来源：

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY | 2004年 / 52期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper a new method for indirect evaluation of molecular shape similarity is introduced. In the first step of molecular comparison a conversion of molecular 3D-structure to translational and rotational invariant RDF code is performed. Secondly, the similarity indices are computed based on the RDF code comparison for each pair of molecules. These similarity indices are then used as descriptors for generating QSAR/QSPR models. In a practical example we have used the approach to correlate the octane isomers structure and their octane number. The result compares favorably with models obtained by the use of various topological indices.

引用

页码：55 / 63

页数：9

共 26 条

[1] Simple linear QSAR models based on quantum similarity measures [J].