Results 111 to 120 of about 25,115,513 (232)

QSPR Analysis of Chemical Graph Theory

General Letters in Mathematics, 2020
Rachanna Kanabur, S.K. Giregol, Akshata Nagaral, Priyanka Badave, Rekha Sannakkai, Renuka Sasalatti   +5 more
openaire   +1 more source

Modeling benzene physicochemical properties using Zagreb upsilon indices

Open Chemistry
Quantitative structure–property relationship (QSPR) frameworks leverage topological indices to model the physicochemical attributes of molecular structures.
Çiftçi İdris, Yamaç Kerem, Denizler İsmail Hakkı   +2 more
doaj   +1 more source

Degree-based topological indices and QSPR analysis of Cytomegalovirus drugs

International Journal of Mathematics for Industry
This study examines several drugs employed in treating Cytomegalovirus (CMV) infections, including Cidofovir, Foscarnet, Ganciclovir, Maribavir, and Valganciclovir.
H. M. Nagesh
doaj   +1 more source

Physicochemical profiling and ranking of parkinson’s disease drugs through QSPR and Fuzzy TOPSIS analysis

Scientific Reports
Parkinson’s disease is a progressive neurological disorder characterized by the degeneration of the nervous system, leading to impaired motor and non-motor functions.
YuLan Chen, Abdul Rauf, Aqsa Shafique, Fairouz Tchier, Adnan Aslam, Keneni Abera Tola   +5 more
doaj   +1 more source

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

Frontiers in Chemistry
This study investigates the quantitative structure–property relationship (QSPR) modeling of guar gum biomolecules, focusing on their structural parameters.
Waheed Khalid, Shamaila Yousaf
doaj   +1 more source

Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model

Molecular Informatics
AbstractRecent advances in machine learning have significantly impacted molecular design, notably the molecular generation method combining the chemical variational autoencoder (VAE) with Gaussian mixture regression (GMR). In this method, a mathematical model is constructed with X as the latent variable of the molecule and Y as the target properties ...
Yuto Shino, Hiromasa Kaneko
openaire   +2 more sources

Some Hypotheses on Commonality in Liquidity: New Evidence from the Chinese Stock Market [PDF]

In this paper, we examine four specific hypotheses relating to commonality in liquidity on the Chinese stock markets. These hypotheses are: (a) that market-wide liquidity determines liquidity of individual stocks; (b) that liquidity varies with firm size;
Paresh Kumar Narayan, Xinwei Zheng, Zhichao Zhang   +2 more
core  

Topological modeling and QSPR based prediction of physicochemical properties of bioactive polyphenols

Scientific Reports
Molecular graph theory provides a powerful mathematical framework for representing chemical structures, where atoms and bonds are modeled as vertices and edges of a graph.
Abdul Hakeem, Asad Ullah, Shahid Zaman, Emad E. Mahmoud, Hijaz Ahmad, Parvez Ali, Melaku Berhe Belay   +6 more
doaj   +1 more source

QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices

Frontiers in Chemistry
Dengue is a viral disease transmitted to humans through mosquito bites. Researchers have investigated various drugs with potential antiviral properties against it. Some of the promising antiviral drugs include UV-4B (N-9-methoxynonyl-1-deoxynojirimycin),
C. Yogalakshmi, B. J. Balamurugan
doaj   +1 more source

Chemical Application of Topological Indices in Infertility Treatment Drugs and QSPR Analysis. [PDF]

Int J Anal Chem, 2023
Sultana S.
europepmc   +1 more source