PREDICTION OF REGIOSELECTIVITY OF 1,3-DIPOLAR CYCLOADDITION REACTIONS BY NEURAL NETWORKS

被引：0
|
作者：
SKLENAK, S
KVASNICKA, V
POSPICHAL, J
机构：
来源：
ACTA CHIMICA HUNGARICA-MODELS IN CHEMISTRY | 1993年 / 130卷 / 01期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Simple feed-forward three-layer neural networks adapted by back propagation algorithm are used for classification and prediction of regioselectivity of 1,3-dipolar cycloaddition reactions. The structure of products and reactants is determined by descriptors that correspond to simple fragments of structural formulae treated as molecular graphs with additional evaluation of bonds and atoms.
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页码：103 / 110
页数：8
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