Bond Additive Modeling 4. QSPR and QSAR Studies of the Variable Adriatic Indices

“…Further, we propose solving the analogous set of problems for the two descriptors that have shown good predicitve properties in paper Ref. 3. Namely, we propose the study of the following variable descriptors:…”

Section: Discussionmentioning

confidence: 99%

“…Namely, if one finds some property well-correlated with this descriptor for some value of , α then extremal graphs should correspond to molecules with minimal or maximal value of that property. Since one such property has already been found, 3 this may encourage the further study of this index.…”

Section: Introductionmentioning

confidence: 99%

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Bond Additive Modeling 5. Mathematical Properties of the Variable Sum Exdeg Index

Vukičević¹

2011

Croat. Chem. Acta

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Abstract. Recently, discrete and variable Adriatic indices have been introduced and it has been shown that the sum α -exdeg index is good predictor (when variable parameter is equal to 0.37 ) of the octanol-water partition coefficient for octane isomers. Here, we study mathematical properties of this descriptor. Namely, we analyze extremal graphs of this descriptor in the following classes: the class of all connected graphs, the class of all trees, the class of all unicyclic graphs, the class of all chemical graphs, the class of all chemical trees, the class of all chemical unicyclic graphs, the class of all graphs with given maximal degree, the class of all graphs with given minimal degree, the class of all trees with given number of pendant vertices, and the class of all connected graphs with given number of pendant vertices. Also, many open problems about variable Adriatic indices are proposed.

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“…On the other hand, there is no known molecular descriptor well correlated to the melting points of molecules, since graph-theoretical abstraction in most cases disregards many information that are relevant for the value of the melting point 12,15 .…”

Section: Introductionmentioning

confidence: 99%

Predicting melting points of hydrocarbons by the Graovac-Pisanski index

Črepnjak

Tratnik

Pleteršek

2018

Fullerenes, Nanotubes and Carbon Nanostructures

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Theoretical molecular descriptors alias topological indices are a convenient means for expressing in a 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).In this paper, we are interested in the Graovac-Pisanski index (also called modified Wiener index) introduced in 1991 by Graovac and Pisanski, which encounters beside the distances in a molecular graph also its symmetries. In the QSPR analysis we first calculate the Graovac-Pisanski index for different families of hydrocarbon molecules using a simple program and then we show a correlation with the melting points of considered molecules. We show that the melting points of the alkane series can be very effectively predicted by the Graovac-Pisanski index and for the rest of considered molecules (PAH's and octane isomers) the regression models are different, but we establish some correlation with the melting points for them as well.

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Bond Additive Modeling 4. QSPR and QSAR Studies of the Variable Adriatic Indices

Abstract: Abstract.In this paper we analyze the set of the variable Adriatic indices. We show that three of these indices show very good predictive properties. Namely, the inverse sum -1.95-deg index is well correlated with the standard enthalpy of formation of octane isomers  

Cited by 76 publications

References 7 publications

Degree-Based Topological Indices

Degree-Based Topological Indices

Bond Additive Modeling 5. Mathematical Properties of the Variable Sum Exdeg Index

Predicting melting points of hydrocarbons by the Graovac-Pisanski index

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