General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR
Ekaterina V. Gordeeva, Marina S. Molchanova, Nikolai S. Zefirov ∗
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引用次数: 32
Abstract
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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