Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes
A numeric quantity that characterizes the whole structure of a network is called a topological
index. In the studies of QSAR and QSPR, the topological indices are utilized to predict the …
index. In the studies of QSAR and QSPR, the topological indices are utilized to predict the …
QSPR analysis of some novel drugs used in blood cancer treatment via degree based topological indices and regression models
Topological indices (TIs) have several biological applications in the treatment of blood
cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing …
cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing …
Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction
ARA Kalaam, AB Greeni, M Arockiaraj - Frontiers in Chemistry, 2024 - frontiersin.org
Topological descriptors are widely utilized as graph theoretical measures for evaluating the
physicochemical properties of organic frameworks by examining their molecular structures …
physicochemical properties of organic frameworks by examining their molecular structures …
On the construction of some bioconjugate networks and their structural modeling via irregularity topological indices
Bioconjugate networks refer to networks that are formed by connecting different molecules
or particles (such as proteins, enzymes, or nanoparticles) through covalent or non-covalent …
or particles (such as proteins, enzymes, or nanoparticles) through covalent or non-covalent …
Mathematical modeling and topological graph description of dominating David derived networks based on edge partitions
Chemical graph theory is a well-established discipline within chemistry that employs
discrete mathematics to represent the physical and biological characteristics of chemical …
discrete mathematics to represent the physical and biological characteristics of chemical …
Computational insights into zinc silicate MOF structures: topological modeling, structural characterization and chemical predictions
Metal-organic frameworks (MOFs) play a pivotal role in modern material science, offering
unique properties such as flexibility, substantial pore space, distinctive structure, and large …
unique properties such as flexibility, substantial pore space, distinctive structure, and large …
Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules
Topological indices (TIs) can be used to forecast molecules' biological activity,
physicochemical features, and toxicity. The use of topological indices and regression …
physicochemical features, and toxicity. The use of topological indices and regression …
Study of mean-first-passage time and Kemeny's constant of a random walk by normalized Laplacian matrices of a penta-chain network
The mean first-passage time (MFPT), which refers to the expected time it takes for a system
to reach a state j given its current state i, that is t ji, falls under the fundamental theory of …
to reach a state j given its current state i, that is t ji, falls under the fundamental theory of …
Comparative study of Sombor index and its various versions using regression models for top priority polycyclic aromatic hydrocarbons
The aromatic compounds having structural configurations with two or more fused benzene
rings are the polycyclic aromatic hydrocarbons (PAHs). Topological indices are valuable …
rings are the polycyclic aromatic hydrocarbons (PAHs). Topological indices are valuable …
Exploring the role of topological descriptors to predict physicochemical properties of anti-HIV drugs by using supervised machine learning algorithms
In order to explore the role of topological indices for predicting physio-chemical properties of
anti-HIV drugs, this research uses python program-based algorithms to compute topological …
anti-HIV drugs, this research uses python program-based algorithms to compute topological …