Results 111 to 120 of about 3,379 (242)

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

Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study [PDF]

, 2017
Anthi Mettou, Christos Papaneophytou, Georgia Melagraki, Anna Maranti, Fotini Liepouri, Polyxeni Alexiou, Athanasios Papakyriakou, Elias A. Couladouros, Elias Eliopoulos, Antreas Afantitis, George Kontopidis   +10 more
openalex   +1 more source

A note on QSPR Analysis of Leap Randic index of Octanes

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

QSPR analysis of some novel neighborhood degree based topological\n descriptors [PDF]

, 2019
Sourav Mondal, Nilanjan De, Anita Pal
openalex   +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

QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications

, 1999
An overview on the development of QSPR/QSAR equations using various descriptor-mining techniques and multilinear regression analysis in the framework of the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program is given. The
Mati Karelson, Uko Maran, Yilin Wang, Alan R. Katritzky   +3 more
core   +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

QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants

, 2016
In this study, general and class-specific QSPR models for soil sorption, logKOC, of 344 organic pollutants (0 KOC < 4.94) were developed using a large variety of theoretical molecular descriptors based only on molecular structure. Two general models were
Uko Maran (1716283), Patrik L. Andersson (618256), Dan Fara (2694919), Iiris Kahn (2694916), Mati Karelson (748846)   +4 more
core   +1 more source

Major Source of Error in QSPR Prediction of Intrinsic Thermodynamic Solubility of Drugs: Solid vs Nonsolid State Contributions?

, 2016
The main purpose of this study is to define the major limiting factor in the accuracy of the quantitative structure–property relationship (QSPR) models of the thermodynamic intrinsic aqueous solubility of the drug-like compounds.
Yuriy A. Abramov (1434262)
core   +1 more source

QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices

Frontiers in Chemistry
Dengue is a viral disease transmitted to humans through mosquito bites. Researchers have investigated various drugs with potential antiviral properties against it. Some of the promising antiviral drugs include UV-4B (N-9-methoxynonyl-1-deoxynojirimycin),
C. Yogalakshmi, B. J. Balamurugan
doaj   +1 more source