用分子连通性指数详尽恢复化学结构的一般方法和计算机程序。QSAR/QSPR中逆问题的求解

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90066-H

Ekaterina V. Gordeeva, Marina S. Molchanova, Nikolai S. Zefirov ∗

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引用次数: 32

摘要

提出了QSAR/QSPR中一个有趣的逆问题的首次尝试。描述了分子连通性指数给定值的结构穷尽定向搜索的特殊技术。考虑了一般方法和组合算法。给出了在给定边型或顶点型分布情况下正确生成图和多图的选择准则。描述了环程序在给定连通性指标下的结构穷举生成，并讨论了几个成功的应用实例。本期中包含了RING的演示版本。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR

The first attempt to attack an intriguing inverse problem in QSAR/QSPR is presented. The special technique to the exhaustive targeted search of the structures with a given value of molecular connectivity index is described. The general methodology and the combinatorial algorithm are considered. The selection criteria for the correct generation of graphs and multigraphs with the given distribution of edge types or vertex types are developed. The RING program for the exhaustive generation of structures with the given connectivity index is described, and several examples of its successful application are discussed. A demo version of RING is included in this issue.

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