The E-state in database analysis: the PCBs as an example

被引：12

作者：

Kier, LB ^{[1
]}

Hall, LH

机构：

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

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

来源：

FARMACO | 1999年 / 54卷 / 06期

关键词：

electrotopological state; database management; PCBs; parameter space; atom indices;

D O I：

10.1016/S0014-827X(99)00039-7

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The electrotopological state (E-state) is presented as a representation of atom and molecular fragment structure useful for structure-activity analysis and chemical database management. The E-state formalism is presented along with its extension to the atom-type E-state formalism. An approach to database analysis, using the polychlorobiphenyls (PCBs) as an example, reveals the descriptive power of the E-state paradigm. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：346 / 353

页数：8

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