Results 91 to 100 of about 22,128,804 (198)

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

A note on QSPR Analysis of Leap Randic index of Octanes

, 2021
Çiftçi, İdris, Aldemir, Mehmet Şerif
openaire   +3 more sources

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

QSPR ANALYSIS OF TEMPERATURE RELATED AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS

, 2012
Вiсник Одеського нацiонального унiверситету = Вестник Одесского национального университетаРазработаны 2D-QSPR модели для прогноза растворимости органических соединений в воде при разных температурах.
Артеменко, А. Г., Огніченко, Л. М., Kuz'min, V. Е., Artemenko, A. G., Кузьмін, В. Є., Клименко, К. А., Кліменко, К. О., Огниченко, Л. Н., Горб, Л. Г., Ognichenko, L. N., Кузьмин, В. Е., Gorb, L. G., Klimenko, К. A.   +12 more
core   +1 more source

QSPR Analysis of Physicochemical Characteristics of Antithyroid Cancer Compounds Using Degree-Based Topological Indices

Journal of Mathematics
Degree-based topological indices and quantitative structure–property relationship (QSPR) modeling have become essential tools in medicinal chemistry and drug design.
Sharath B., Deekshitha V. A., Gowtham H. J.   +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

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

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

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

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
Abstract Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value is the topological index. It can be thought of as a mathematical process
İsmail Hakkı Denizler, İdris Çiftçi
openaire   +1 more source