Results 71 to 80 of about 329 (132)

Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches.

PLoS ONE
A topological index is a numerical value derived from the structure of a molecule or graph that provides useful information about the molecule's physical, chemical, or biological properties. These indices are especially important in chemo-informatics and
Maria Fazal, Salma Kanwal, Muhammad Taskeen Raza, Asima Razzaque   +3 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

Quantitative structure-property relationship analysis of critical properties of individual organic compounds

Trudy Odesskogo Politehničeskogo Universiteta
This work presents the development and analysis of robust QSPR models for critical properties (pressure PC, temperature TC, and volume VC). The object of this study is a database consisting of 399 different organic compounds.
Єгор Костянтинович Пестерев, Людмила Миколаївна Огніченко, Анатолій Григорович Артеменко, Марія Євгенівна Кічьова, Наіль Ніязович Муратов, Кузьмін Віктор Євгенович   +5 more
doaj   +5 more sources

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

Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices

Cumhuriyet Science Journal
The examination of quantitative structure-property relationship (QSPR) paradigms uses topological indices to explain the chemical and physical properties of molecular entities. In the current study, the analysis primarily focused on the omicron degree of
İdris Çiftçi
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

Bicubic regression analysis a novel approach for estimation of physicochemical properties of skin cancer drugs through degree based entropy

Heliyon
Skin cancer poses a significant risk to the healthcare system worldwide and is projected to increase substantially over the next two decades, particularly if not detected in its early stages.
Khalil Hadi Hakami, Abdul Rauf Khan, Iqra Zia   +2 more
doaj   +1 more source

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

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

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