Results 101 to 110 of about 22,128,804 (198)

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

Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models

, 2016
The use of large descriptor pools in multilinear QSAR/QSPR approaches has recently been increasingly criticized for their sensitivity to “chance correlations”.
Svetoslav Slavov (2407396), Mati Karelson (748846), Dimitar A. Dobchev (2282701), Alan R. Katritzky (455231)   +3 more
core   +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

Topological characterization of large benzenoid hydrocarbon systems and their chemical significance

Discover Chemistry
Chemical graph theory is an important branch of graph theory with significant applications in chemistry. Topological indices, which are numerical quantities associated with molecular graphs, play a central role in modeling chemical and physical ...
Mohammed Alsharafi, Yusuf Zeren
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

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) STUDY OF θ

, 2007
Quantitative Structure-Property Relationship (QSPR) analysis to ...
, Ponco Iswanto
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

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

Lower bounds for the Zagreb indices of trees with given total domination number and its applications in QSPR studies of alkanes

Scientific Reports
Understanding the relationship between molecular structure and physicochemical properties is a central problem in mathematical chemistry and molecular informatics.
Merin Manuel, A. Parthiban
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