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The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries. Similarly as…
The Graovac-Pisanski index, which is also called the modified Wiener index, was introduced in 1991 by A. Graovac and T. Pisanski. This variation of the classical Wiener index takes into account the symmetries of a graph. In 2016 M. Ghorbani…
The Wiener polarity index $W_p$, one of the most studied molecular structure descriptors, was devised by the chemist Harold Wiener for predicting the boiling points of alkanes. The index $W_p$ for chemical trees (chemical graphs…
The Wiener index is one of the oldest graph parameter which is used to study molecular-graph-based structure. This parameter was first proposed by Harold Wiener in 1947 to determining the boiling point of paraffin. The Wiener index of a…
Let $G=(V(G),E(G))$ be a molecular graph, where $V(G)$ and $E(G)$ are the sets of vertices (atoms) and edges (bonds). A topological index of a molecular graph is a numerical quantity which helps to predict the chemical/physical properties…
In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry,…
Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randi\'c and the Zagreb indices have been used more considerably than any other topological indices in chemical and…
In this note, we discuss the method explained in the recent paper [P. Manuel, I. Rajasingh, B. Rajan, R. Sundara Rajan, A New Approach To Compute Wiener Index, Journal of Computational and Theoretical Nanoscience 10, (2013) 1515-1521.] for…
Establishing quantitative correlations between various molecular properties and chemical structures is of great technological importance for environmental and medical aspects. These approaches are referred to as Quantitative…
Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…
Topological indices are graph invariants numeric quantities, which are utilized by researchers to analyze a variety of physiochemical aspects of molecules. The goal of developing topological indices is to give each chemical structure a…
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…
Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in…
The paper discusses the edge hyper-Zagreb index of a graph, which is calculated by replacing vertex degrees with edge degrees. The degree of an edge is determined by adding up the degrees of the end vertices of the edge and subtracting 2.…
This study conducts a Quantitative Structure Property Relationship (QSPR) analysis to explore the correlation between the physical properties of drug molecules and their topological indices using machine learning techniques. While prior…
Mapper, a topological algorithm, is frequently used as an exploratory tool to build a graphical representation of data. This representation can help to gain a better understanding of the intrinsic shape of high-dimensional genomic data and…
Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a…
The geometric--arithmetic indices are widely considered in the chemical graph theory in the last decade. The reason of introducing new indices is to gain prediction of target properties of considered molecules that is better than the…
Analysis of chemical graphs is a major research topic in computational molecular biology due to its potential applications to drug design. One approach is inverse quantitative structure activity/property relationship (inverse QSAR/QSPR)…
The Wiener index of a connected graph is the sum of the distance of all pairs of distinct vertices. It was introduced by Wiener in 1947 to analyze some aspects of branching by fitting experimental data for several properties of alkane…