Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies

被引：282

作者：

Consonni, V

Todeschini, R

Pavan, M

Gramatica, P

机构：

[1] Milano Bicocca Univ, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy

[2] Univ Insubria, Dept Struct & Funct Biol, QSA Res Unit, I-21100 Varese, Italy

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2002年 / 42卷 / 03期

关键词：

D O I：

10.1021/ci0155053

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In a previous paper the theory of the new molecular descriptors called GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) was explained. These descriptors have been proposed with the aim of matching 3D-molecular geometry, atom relatedness, and chemical information. In this paper prediction ability in structure-property correlations of GETAWAY descriptors has been tested extensively by analyzing the regressions of these descriptors for selected properties of some reference compound classes. Moreover, the general performance of the new descriptors in QSAR/QSPR has been evaluated with respect to other well-known sets of molecular descriptors.

引用

页码：693 / 705

页数：13