QSPR Analysis of certain Distance Based Topological Indices

Shirakol, Shailaja S.; Kalyanshetti, Manjula; Hosamani, Sunilkumar M.

doi:10.2478/amns.2019.2.00032

Cited by 57 publications

(35 citation statements)

References 21 publications

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“…Among all the newly proposed indices and the already existing indices listed in Tables 21, 22 and 23, the ND 5 index has remarkable correlation with ct and st, whereas for cp, the ND 2 index sounds the best. The rest parameters [24,26,42] are also in favour of ND 2 and ND 5 indices. Therefore, we can conclude that ND 2 and ND 5 indices outperform several well-established and mostly utilised descriptors in modelling cp, ct, and st for alkanes.…”

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

“…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%

“…Thus, it can be concluded that the ND 1 index is efficient in predicting acentric factor of octanes with high accuracy compared to several well-known and mostly utilised molecular descriptors. Now we are going to compare the new descriptors with the existing descriptors in structure-property modelling for [24,26,42]. We listed the correlation coefficients of those models in Tables 21, 22 and 23 for critical temperature (ct), critical pressure (cp) and surface tension (st).…”

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

See 2 more Smart Citations

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%

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

See 1 more Smart Citation

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

“…The objective of this paper is to determine whether the BVSI is a useful molecular descriptor, which means that it can give "more insights into the interpretation of molecular properties for practical consideration" (Hosamani et al, 2017;Shirakol et al, 2019). The QSPR study of BVSI with eight physical properties of 74(C2-C9) alkanes would help us characterize whether BVSI is a useful index if its values of correlation coefficient lie between 0.8 to 0.995 for a particular physical property.…”

Section: Introductionmentioning

confidence: 99%

QSPR Analysis of the Bond-Valence Substituent Index with Eight Physical Properties of Alkanes

Sumera¹

2020

KIMIKA

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Based on its predictive power as a molecular descriptor, the bond-valence substituent index (BVSI) and its square root were characterized by using linear and quadratic correlation models with eight representative physical properties (boiling point, molar volume, molar refraction, heat of vaporization, surface tension, and melting point) of 74 alkanes from ethane to nonanes. The BVSI was also modelled with around 67 alkanes from butanes to nonanes by linear correlation to compare it with published data obtained from ten degree-based topological indices, which included the Randić index. The study showed that BVSI was the best topological index among those studied, predicting most accurately the boiling point and the molar refraction. The index also predicted the molar volume, critical temperature, and pressure better than the other indices placing it under the category of “very useful” molecular descriptor for potential QSPR/QSAR studies.

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“…Liu et al [38] derived the exact formulas for the first general Zagreb index (M α ) on the S-sum graphs, where α is a real number. For more details about TIs and their applications, we refer to [39][40][41][42][43][44][45][46][47][48] and the references therein.…”

Section: Introductionmentioning

confidence: 99%

Zagreb Connection Indices of Subdivision and Semi-Total Point Operations on Graphs

Tang

Ali

Javaid

et al. 2019

Journal of Chemistry

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Representation or coding of the molecular graphs with the help of numerical numbers plays a vital role in the studies of physicochemical and structural properties of the chemical compounds that are involved in the molecular graphs. For the first time, the modified first Zagreb connection index appeared in the paper by Gutman and Trinajstic (1972) to compute total electron energy of the alternant hydrocarbons, but after that, for a long time, it has not been studied. Recently, Ali and Trinajstic (2018) restudied the first Zagreb connection index ZC1, the second Zagreb connection index ZC2, and the modified first Zagreb connection index ZC1∗ to find entropy and acentric factor of the octane isomers. They also reported that the values provided by the International Academy of Mathematical Chemistry show better chemical capability of the Zagreb connection indices than the ordinary Zagreb indices. Assume that S1 and S2 denote the operations of subdivision and semitotal point, respectively. Then, the S-sum graphs Q1+QS2 are obtained by the cartesian product of SQ1 and Q2, where S∈S1,S2, Q1andQ2 are any connected graphs, and SQ1 is a graph obtained after applying the operation S on Q1. In this paper, we compute the Zagreb connection indices (ZC1, ZC2, and ZC1∗) of the S-sum graphs in terms of various topological indices of their factor graphs. At the end, as an application of the computed results, the Zagreb connection indices of the S-sum graphs obtained by the particular classes of alkanes are also included.

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QSPR Analysis of certain Distance Based Topological Indices

Cited by 57 publications

References 21 publications

QSPR analysis of some novel neighbourhood degree-based topological descriptors

QSPR analysis of some novel neighbourhood degree-based topological descriptors

QSPR Analysis of the Bond-Valence Substituent Index with Eight Physical Properties of Alkanes

Zagreb Connection Indices of Subdivision and Semi-Total Point Operations on Graphs

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