Abstract
Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored. The goal of this mini-review is to show some distance and similarity coefficients which were proposed to directly compare molecular graphs or which could be useful to do so.
Keywords: Graph distance, graph similarity, molecular graph, molecular similarity, graph comparison, mapping, similarity coefficients, QSAR, QSPR, docking
Current Computer-Aided Drug Design
Title: On Molecular Graph Comparison
Volume: 7 Issue: 2
Author(s): Jenny A. Melo and Edgar Daza
Affiliation:
Keywords: Graph distance, graph similarity, molecular graph, molecular similarity, graph comparison, mapping, similarity coefficients, QSAR, QSPR, docking
Abstract: Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored. The goal of this mini-review is to show some distance and similarity coefficients which were proposed to directly compare molecular graphs or which could be useful to do so.
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Cite this article as:
A. Melo Jenny and Daza Edgar, On Molecular Graph Comparison, Current Computer-Aided Drug Design 2011; 7 (2) . https://dx.doi.org/10.2174/157340911795677594
DOI https://dx.doi.org/10.2174/157340911795677594 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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