Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the Chinese Chemical Society"
DOI: 10.1002/jccs.202300450
Abstract: Topological indices (TIs) can be used to forecast molecules' biological activity, physicochemical features, and toxicity. The use of topological indices and regression analysis can help us better understand drug behavior and contribute to the development… read more here.
Keywords: banhatti zagreb; analysis; drug; zagreb type ... See more keywords
Structure‐property modeling of pharmacokinetic characteristics of anticancer drugs via topological indices, multigraph modeling and multi‐criteria decision making
Sign Up to like & getrecommendations! Published in 2024 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.27428
Abstract: This study presents an in‐depth inquiry into estimating ADME properties for promising anticancer drugs, particularly amino acid‐based alkylating agents, through ev‐ve degree topological indices and QSPR analysis. The aim of the study is to compare… read more here.
Keywords: structure; decision making; topological indices; anticancer drugs ... See more keywords
Neighborhood Degree Based Topological Indices of Nanotube via Direct and NM‐Polynomial
Sign Up to like & getrecommendations! Published in 2024 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.27474
Abstract: The analysis of various chemical structures can be done by using topological indices (TI), graph polynomials, and other useful tools that graph theory offers. The mathematical entries called TI are subtracted from the chemical structure.… read more here.
Keywords: based topological; degree based; index; index neighborhood ... See more keywords
Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons
Sign Up to like & getrecommendations! Published in 2025 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70028
Abstract: Graphene nanoribbons (GNRs) have recently accumulated attention as alternative 2D semiconductors due to their remarkable electronic properties. The topological and entropy properties of graphene nanoribbons are very important to fully understand their electronic properties. Graphene… read more here.
Keywords: properties graphene; degree based; wavy zigzag; zigzag nanoribbons ... See more keywords
A study of the Immune Epitope Database for some fungi species using network topological indices
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Diversity"
DOI: 10.1007/s11030-017-9749-4
Abstract: In the last years, the encryption of system structure information with different network topological indices has been a very active field of research. In the present study, we assembled for the first time a complex… read more here.
Keywords: topological indices; network; network topological; immune epitope ... See more keywords
Degree-based topological indices of hexagonal nanotubes
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Mathematics and Computing"
DOI: 10.1007/s12190-017-1136-x
Abstract: There are several papers that determine one or a few chosen degree-based topological indices for hexagonal nanotubes. We present formulas, which can be used to compute any degree-based topological index for those nanotubes. Then we… read more here.
Keywords: topological indices; degree based; hexagonal nanotubes; based topological ... See more keywords
Graphs having extremal monotonic topological indices with bounded vertex k-partiteness
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Applied Mathematics and Computing"
DOI: 10.1007/s12190-017-1151-y
Abstract: The vertex k-partiteness $$v_k(G)$$vk(G) of graph G is defined as the fewest number of vertices whose deletion from G yields a k-partite graph. In this paper, we introduce some monotonic topological indices, and characterize the… read more here.
Keywords: monotonic topological; topological indices; vertex partiteness; graphs extremal ... See more keywords
On some multiplicative version topological indices of block shift and hierarchical hypercube networks
Sign Up to like & getrecommendations! Published in 2021 at "OPSEARCH"
DOI: 10.1007/s12597-021-00539-z
Abstract: A graph is defined by a set of objects, named as vertices, some of which are connected by links, known as edges. The term network and graph are same words and are used based on… read more here.
Keywords: block shift; multiplicative version; topological indices; version topological ... See more keywords
On Topological Indices of Graph Transformation
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Applied and Computational Mathematics"
DOI: 10.1007/s40819-016-0167-6
Abstract: In this paper, the exact formulae for the generalized degree distance, reciprocal degree distance and degree distance of Mycielskian graph and the complement of the Mycielskian graph are obtained. Also, we obtain the sharp bounds… read more here.
Keywords: topological indices; degree distance; indices graph; mycielskian graph ... See more keywords
On the configurations of the singular points and their topological indices for the spatial quadratic polynomial differential systems
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Differential Equations"
DOI: 10.1016/j.jde.2020.07.022
Abstract: Abstract Using the Euler-Jacobi formula there is a relation between the singular points of a polynomial vector field and their topological indices. Using this formula we obtain the configuration of the singular points together with… read more here.
Keywords: differential systems; polynomial differential; topological indices; configurations singular ... See more keywords
A Graph-Based Machine Learning Framework for Predicting Physicochemical Properties of Antiviral Drugs via Topological Indices.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.5c01125
Abstract: This research develops a two-stage machine learning framework for predicting physicochemical properties of antiviral drugs through quantitative structure-property relationship (QSPR) modeling. We analyzed a diverse data set of 59 antiviral compounds, leveraging SMILES-based molecular descriptors… read more here.
Keywords: framework; antiviral drugs; machine learning; physicochemical properties ... See more keywords