| Autor: |
Hall, L H1 (AUTHOR), Kier, L B (AUTHOR) |
| Předmět: |
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| Zdroj: |
Journal of Chemical Information & Computer Sciences. Nov-Dec1995, Vol. 35 Issue 6, p1039-1045. 7p. |
| Abstrakt: |
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 -CH sub 3 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, ar 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Library, Information Science & Technology Abstracts |
| Externí odkaz: |
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