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Quantitative Structure-Property Relationship (QSPR) analysis plays a crucial role in predicting physicochemical properties and biological activities of pharmaceutical compounds, aiding in drug design and optimization. This study focuses on…
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…
Measures of the irregularity of chemical graphs could be helpful for QSAR/QSPR studies and for the descriptive purposes of biological and chemical properties, such as melting and boiling points, toxicity and resistance. Here we consider the…
Topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on…
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…
In theoretical chemistry molecular structure descriptors are used for modeling physico-chemical, pharmacological, toxicologic, biological and other properties of chemical compounds. In this paper we study distance-based graph invariants and…
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…
Topological indices are scientific details of graphs which represents its topology and of the most part graph invariant. In QSAR/QSPR, physico-chemical characteristics and topological indices, for example, atom bond connectivity (ABC) and…
A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and…
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…
There are various topological indices for example distance based topological indices and degree based topological indices etc. In QSAR/QSPR study, physiochemical properties and topological indices for example atom bond connectivity index,…
An edge irregular total $k$-labelling $f : V(G)\cup E(G)\rightarrow \{1,2,\dots,k\}$ of a graph $G$ is a labelling of the vertices and the edges of $G$ in such a way that any two different edges have distinct weights. The weight of an edge…
This work aims to assess the molecular architectures of anti-tuberculosis drugs using both degree-based topological indices and novel distance based indices. We can represent the chemical arrangement as a graph, with atoms serving as the…
Topological indices play an important role in mathematical chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR). Recent research indicates that the augmented…
A numerical parameter, referred to as a topological index, is used to represent the molecular structure of a compound by analyzing its graph-theoretical characteristics. Topological indices are predictive methods for the physicochemical…
Chemical graph theory is commonly used to analyse and comprehend chemical structures and networks, as well as their features. The resolvability parameters for graph $G$= $(V,E)$ are a relatively new advanced field in which the complete…
Numeric values associated to edges of a knowledge graph have been used to represent uncertainty, edge importance, and even out-of-band knowledge in a growing number of scenarios, ranging from genetic data to social networks. Nevertheless,…
To avoid extensive lab work on properties of chemical compounds, QSPR/QSAR analysis for topological descriptors is a productive statistical approach to analyze various physicochemical properties of chemical compounds. Many researchers have…
We consider a problem of enumerating chemical graphs from given constraints concerning their structures, which has an important application to a novel method for the inverse QSAR/QSPR recently proposed. In this paper, the structure of a…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…