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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. February 2003, Volume 2, Number 2, 70-85 |
Molecular Design of Chemical Compounds with Prescribed
Properties from QSAR Models Containing the Hosoya Index
Mariya I. Skvortsova, Konstantin S. Fedyaev, Vladimir A. Palyulin, and Nikolai S. Zefirov
Internet Electron. J. Mol. Des. 2003, 2, 70-85
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Abstract:
A problem of computer generation of chemical structures with
given property values is considered. It is supposed that there
exists a structure-property correlation equation containing the
Hosoya index and the numbers of different atom types. Such an
equation allows us to reduce the aforementioned problem to the
task of generation of chemical graphs containing definite
structural fragments. An algorithm for solving this problem and
examples of its application are considered.
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