Degree-based topological indices on anticancer drugs with QSPR analysis [PDF]
Heliyon, 2020 From last two to three decades, the world is facing the threat of finding treatment for Cancer. This disease is striking almost ten million people every year throughout the world.
Dr. Shanmukha M C
exaly +7 more sources
A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression [PDF]
HeliyonTopological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar +3 more
doaj +3 more sources
BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis. [PDF]
PLoS ONE, 2016 The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models.
Marta Enciso +3 more
doaj +5 more sources
QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices [PDF]
Scientific ReportsQSPR plays a crucial role in drug design by predicting the biological activity and the physico-chemical properties of compounds based on their molecular structures.
J. J. Jeni Godlin, S. Radha
doaj +2 more sources
Topological Descriptors of Colorectal Cancer Drugs and Characterizing Physical Properties Via QSPR Analysis [PDF]
International Journal of Analytical ChemistryTopological descriptors and QSPR analysis are statistical techniques that are highly beneficial for analyzing various physical and chemical characteristics of molecular graphs without necessitating expensive and time-consuming laboratory experiments. The
Sumiya Nasir
doaj +2 more sources
A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics [PDF]
HeliyonTopological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied.
B. Kirana, M.C. Shanmukha, A. Usha
doaj +2 more sources
Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis [PDF]
Scientific ReportsQuantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and ...
Micheal Arockiaraj +4 more
doaj +2 more sources
QSPR analysis using stress sum based topological indices for predicting physicochemical properties of Hodgkin lymphoma drugs [PDF]
Frontiers in ChemistryMolecular graph theory has been widely used to represent the structure of chemical compounds and to study their physicochemical properties. In this work, we introduce a set of stress sum-based indices and examine their usefulness in describing the ...
A Sivaranjani, K Bharani Dharan, S Radha
doaj +2 more sources
HeliyonNew developments in the field of chemical graph theory have made it easier to comprehend how chemical structures relate to the graphs that underlie them on a more profound level using the ideas of classical graph theory.
Nadeem Ul Hassan Awan +4 more
doaj +2 more sources
Mixture-Quantitative Structure-Property Relationship Approaches for Jet Fuel-Component Blends: A Review. [PDF]
Mol InformA literature review of QSPR approaches to predict jet fuel properties. It exposes the fundamental principles of QSPR and illustrates pure‐compound QSPR through examples of applications for jet fuel components. Mixture‐QSPR (M‐QSPR) modeling specificities are addressed: mixtures representation, design of descriptors for mixtures, and impact on internal ...
Yeghyan E, Creton B, Matrat M, Marcou G.
europepmc +2 more sources