Inverse sum indeg status index of graphs and its applications to octane isomers and benzenoid hydrocarbons

Doley, Amitav; Buragohain, Jibonjyoti; Bharali, A.

doi:10.1016/j.chemolab.2020.104059

Cited by 23 publications

(10 citation statements)

References 15 publications

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“…Now we compare the modelling ability of the novel indices with some well-known and mostly used indices that include: First Zagreb index (M 1 ), second Zagreb index (M 2 ), Forgotten topological index (F), Sum connectivity index (SCI), Randić index (R), symmetric division deg index (SDD), Weiner index (W ) [47], hyper Weiner index [37] (WW), terminal Wiener index (TW) [18], Schultz index (Sc) [41], first (S 1 ) and second status connectivity index (S 2 ) [34], Gutman index (GI) [16], degree distance index (DD) [6], inverse sum indeg status (ISIS) index [7], total eccentricity connectivity index (TECI) [1], first Zagreb eccentricity connectivity Index (ZECI 1 ) [13], first (ξ 1 ) and second eccentricity connectivity index (ξ 2 ) [29,46], connective eccentricity index (CEI) [29,46], vertex adjacency energy (E) [17], Laplacian energy (LE) [21], atom bond connectivity index (ABC) [8], augmented Zagreb index (AZI) [11], geometric arithmetic index (GA) [45], harmonic index (H ) [9], Ashwini Index (A) [33], SM-index (SM) [42], vertex Zagreb energy (Z 1 E) [26], forgotten energy (FE) [26], harmonic energy (HE) [26], geometric-arithmetic energy (GAE) [40], degree-sum energy (DSE) [35], sum-connectivity energy (SCE) [48], and Randić energy (RE) [3]. From Tables 3, 4, 5, 6, 7 to 8, it is clear that among six new indices, the ND 1 index can model acentric factor of octane isomers with excellent accuracy.…”

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

QSPR analysis of some novel neighbourhood degree-based topological descriptors

Mondal

Dey²,

De³

et al. 2021

Complex Intell. Syst.

123

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Topological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

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Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

QSPR analysis of some novel neighbourhood degree-based topological descriptors

Mondal

Dey²,

De³

et al. 2021

Complex Intell. Syst.

123

View full text Add to dashboard Cite

show abstract

“…Quantitative structure-property relationship (QSPR) and Quantitative structure-activity relationship (QSAR) 15 studies rely heavily on molecular descriptors, many of which are based on topological indices.…”

Section: Introductionmentioning

confidence: 99%

Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates

Ravi

Desikan

2023

Sci Rep

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Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Also, we have compared the predictive capability of reduced reverse degree based topological descriptors against 16 existing degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates $$(HAP)_{n}$$ ( H A P ) n , $$n \ge 1$$ n ≥ 1 .

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“…Cheminformatics is an active research area where quantitative structure behaviour and structure property relations help to predict biological activities and properties [1,2,3]. In a chemical graph, nodes represent atoms or molecules and the links denote the chemical bonding between the atoms or molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Benzenoid hydrocarbons are conveniently represented through benzenoid graphs made up of hexagons in which only two types of vertices appear, that is, vertices with degree 2 and vertices with degree 3 [5,6]. There are only three types of edges in benzenoids, that is, (2, 2), (2,3) and (3,3) where the numbers in each tuple denote the degree of the end vertices of the corresponding edge. Seven physico-chemical properties of benzenoid hydrocarbons have been selected based on the availability data: Boiling Point (BP ), Critical Pressure (CP ), Critical Temperature (CT ), Critical Volume (CV ), GE, Molar Refraction (M R), and Molecular Weight (M W ).…”

Section: Introductionmentioning

confidence: 99%

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

Ravi

Desikan

2022

Preprint

View full text Add to dashboard Cite

Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates (HAP) n , n ≥ 1.

show abstract

Inverse sum indeg status index of graphs and its applications to octane isomers and benzenoid hydrocarbons

Cited by 23 publications

References 15 publications

QSPR analysis of some novel neighbourhood degree-based topological descriptors

QSPR analysis of some novel neighbourhood degree-based topological descriptors

Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates

Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates

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