ELECTROTOPOLOGICAL STATE INDEXES FOR ATOM TYPES - A NOVEL COMBINATION OF ELECTRONIC, TOPOLOGICAL, AND VALENCE STATE INFORMATION

被引:639
作者
HALL, LH [1 ]
KIER, LB [1 ]
机构
[1] VIRGINIA COMMONWEALTH UNIV,SCH PHARM,DEPT MED CHEM,RICHMOND,VA 23298
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 06期
关键词
D O I
10.1021/ci00028a014
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The electrotopological state formalism is developed further in conjunction with atom classification. The classification scheme is based on the characteristics of hydride groups: (1) atomic number of an atom as element identifier; (2) a valence state designation consisting of valence and simple connectivity delta values (for each atom together with its bonded hydrogen atoms, as in -CH3 or -NH-), and (3) an aromaticity indicator. This scheme may be viewed as a three-dimensional array. In a few cases, bonded neighbor analysis is also required. The scheme is developed and illustrated. For each atom type in a molecule, the electrotopological state indices are summed. These atom type E-state indices, based on a summation of E-state values, are useful for database characterization, molecular similarity analysis, and QSAR. A QSAR/QSPR example is given for boiling point for a set of 245 alkanes and alcohols for which the standard error is 8.0 degrees C.
引用
收藏
页码:1039 / 1045
页数:7
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