Database organization and searching with E-State indices

被引：21

作者：

Kier, LB

Hall, LH

机构：

[1] Virginia Commonwealth Univ, Dept Med Chem, Richmond, VA 23298 USA

[2] Eastern Nazarene Coll, Dept Chem, Quincy, MA 02170 USA

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2001年 / 12卷 / 1-2期

关键词：

E-State indices; database organization; similarity searching; atom-type indices;

D O I：

10.1080/10629360108035371

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveals the descriptive power of the E-State paradigm. With a database, organized on the basis of structural relationships as described here, it is possible to search for similar molecular structures with potential for comparable activity. The searches using the atom-type E-State indices are demonstrated with several examples.

引用

页码：55 / 74

页数：20

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