A Method for Measuring Similarity or Distance of Molecular and Arbitrary Graphs Based on a Collection of Topological Indices

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dc.authorid0000-0002-6206-0362
dc.contributor.authorOz, Mert Sinan
dc.date.accessioned2026-02-08T15:14:45Z
dc.date.available2026-02-08T15:14:45Z
dc.date.issued2025
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe comparison of graphs using various types of quantitative structural similarity or distance measures has an important place in many scientific disciplines. Two of these are cheminformatics and chemical graph theory, in which the structural similarity or distance measures between molecular graphs are analyzed by calculating the Jaccard/Tanimoto index based on molecular fingerprints. A novel method is proposed to measure the structural similarity or distance for molecular and arbitrary graphs. This method calculates the Jaccard/Tanimoto index based on a collection of topological indices embedded in the entries of a vector. We statistically compare the proposed method with the method for calculating the Jaccard/Tanimoto indices based on five different molecular fingerprints on alkane and cycloalkane isomers. Furthermore, to explore how the method works on non-molecular graphs, we statistically analyze it on the set of all connected graphs with seven vertices. The Jaccard/Tanimoto index values produced by the proposed method cover the value domain. In addition, it provides a discrete similarity distribution with the clustering, which makes the differences clear and provides convenience for comparison. Two outstanding features of the proposed method are its applicability to arbitrary graphs and the computational complexity of the algorithm used in the method is polynomial over the number of graphs and the number of vertices and edges of the graphs.
dc.identifier.doi10.1002/cem.70047
dc.identifier.issn0886-9383
dc.identifier.issn1099-128X
dc.identifier.issue7
dc.identifier.scopus2-s2.0-105010606367
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/cem.70047
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5416
dc.identifier.volume39
dc.identifier.wosWOS:001529610400008
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley
dc.relation.ispartofJournal of Chemometrics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzWOS_KA_20260207
dc.subjectgraph similarity measures
dc.subjectJaccard/Tanimoto indices
dc.subjectmolecular similarity measures
dc.subjecttopological indices
dc.titleA Method for Measuring Similarity or Distance of Molecular and Arbitrary Graphs Based on a Collection of Topological Indices
dc.typeArticle

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