Results 101 to 110 of about 25,271,406 (229)

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

Frontiers of Physics
In this article, a quantitative structure-property relationship is performed for the prediction of six physico-chemical properties of 16 alkaloid structures using three different types of degree-based topological indices.
Muhammad Waheed Rasheed, A. Mahboob, Iqra Hanif   +2 more
semanticscholar   +1 more source

Exploring the properties of antituberculosis drugs through QSPR graph models and domination-based topological descriptors

Scientific Reports
Tuberculosis (TB) is a global health concern caused by the bacterium Mycobacterium tuberculosis. This infectious disease primarily affects the lungs but can also impact other organs.
Thilsath Parveen S, Balamurugan Bommahalli Jayaraman, Muhammad Kamran Siddiqui   +2 more
doaj   +1 more source

TOPSIS based multi criteria QSPR modeling of antibiotics using graph theoretic indices

Scientific Reports
This paper focuses on the structural features of antibiotic drugs based on topological descriptors defined according to the M-polynomial framework.
Atef F. Hashem, Muhammad Farhan Hanif, Amber Shafiq, Ebraheem Alzahrani   +3 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

A practical overview of quantitative structure-activity relationship [PDF]

, 2009
Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library.
Isarankura-Na-Ayudhya, Chartchalerm, Naenna, Thanakorn, Nantasenamat, Chanin, Prachayasittikul, Virapong   +3 more
core  

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

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

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