Intersection of Chemical Graph Theory and Molecular Sciences

Introduction

Chemical graph theory has become increasingly critical in molecular sciences, offering advanced capabilities in the modeling, design, and analysis of chemical structures via molecular graphs. This special issue aims to not only explore these fundamental aspects but also to push the boundaries of CCHTS applications. By integrating the concept of metric dimension—a tool to measure the uniqueness of a structure's chemical properties—this issue will highlight innovative approaches in studying chemical biological activity, profiles, product reactivity, and stability. It will also delve into the synthetic tractability of complex organic scaffolds. The issue will feature contributions from leading researchers who are at the forefront of applying chemical graph theory to practical and challenging problems in CCHTS. The issue aim to showcase studies that utilize topological indices and metric dimensions to better understand and predict molecular behavior, focusing on their applications in areas such as: How molecular graph theory contributes to understanding biological interactions at a molecular level. Using topological measures to predict and analyze the reactivity and stability of chemical compounds. Exploring the role of graph theory in simplifying the synthesis of complex organic molecules. Introducing the concept of metric dimension to enhance the analysis and classification of chemical compounds. This special issue will also provide a platform for interdisciplinary dialogue, connecting theoretical advances in chemical graph theory with real-world challenges in CCHTS. We aim to move beyond narrow-scope studies and toward comprehensive research that underscores the practical impact of these theories in modern chemistry and molecular sciences.

Keywords

Chemical Graph Theory, Molecular Graphs, Topological Indices, Molecular Modeling, Chemical Structures Analysis, Molecular Phenomena, Structure-Property Relationships, Metric Dimension