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Title: A novel method for measuring the structure sensitivity of molecular descriptors
Authors: Rakić M.
Furtula, Boris
Issue Date: 2019
Abstract: © 2019 John Wiley & Sons, Ltd. A response of a molecular descriptor on subtle structural changes is a parameter that shed light on its quality. Until now, there was a just one attempt to quantify this property. Here, a novel method for calculating this parameter, based on fingerprint molecular similarity, is given. Preliminary investigations show that this new method outperforms already existing one. In addition, some well-established degree-, distance-, and eigenvalue-based topological molecular descriptors are subjected to this test, using acyclic, unicyclic, bicyclic, and tricyclic decanes and sorted accordingly.
Type: article
DOI: 10.1002/cem.3138
ISSN: 0886-9383
SCOPUS: 2-s2.0-85066937534
Appears in Collections:Faculty of Science, Kragujevac

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