Results 21 to 30 of about 3,379 (242)

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

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   +2 more sources

Chromatic hyper Zagreb topological descriptors and QSPR analysis of certain skin cancer drugs. [PDF]

Front Chem
Pavithra R, Ravi Sankar J.
europepmc   +3 more sources

QSPR analysis of amino acids for the family of Gourava indices. [PDF]

PLoS One
Amino acids are chemical molecules that act as the building blocks of proteins and perform critical functions in biological processes. Their two main functional groups, an amino group (-NH2) and a carboxyl group (-COOH) as well as a changeable side chain (R group) that controls the unique characteristics of each amino acid are what define them. Because
Sarwar K, Kanwal S, Razzaque A.
europepmc   +4 more sources

Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]

Kemija u Industriji, 2020
In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui, Maamar Laidi, Salah Hanini, Mohamed Hentabli   +3 more
doaj   +1 more source

QSPR analysis of bioconcentrating ability of individual avermectins

Химическая безопасность / Chemical Safety Science, 2020
В настоящий момент распространение коронавируса представляет собой глобальную проблему для человечества. Одним из перспективных соединений для борьбы с коронавирусом SARS-CoV-2 является ивермектин - комплекс полусинтетических производных природных авермектинов, которые уже много лет эффективно используются в медицине, ветеринарии и сельском хозяйстве ...
O.V. Tinkov, V. I. Grigor’ev, Л. Д. Григорьева   +2 more
openalex   +2 more sources

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions [PDF]

International Journal of Molecular Sciences, 2020
Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical reactions ...
Assima Rakhimbekova, Timur Madzhidov, Ramil Nugmanov, Timur Gimadiev, Igor I. Baskin, Alexandre Varnek   +5 more
openalex   +5 more sources

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
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
Denizler İsmail Hakkı, Çiftçi İdris
doaj   +2 more sources

QSPR Analysis of Peroxidase Substrates Reactivity [PDF]

Chemistry & Chemical Technology, 2009
Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS ...
Romanovskaya, Irina, Kuz’min, Victor, Oseychuk, Olga, Muratov, Eugeniy, Artemenko, Anatoliy, Andronati, Sergei   +5 more
openaire   +2 more sources

QSPR Analysis of Polycyclic Aromatic Hydrocarbons

Journal of Mines, Metals and Fuels, 2022
Topological indices serve as a crucial component in chemical graph theory linked with some molecular structure. The First and Second Zagreb Indices are one among the earliest and extensively explored molecular descriptors. The study on equitable zagreb indices have been initiated earlier by Akram Alqesmah, Anwar Alwardi and R.
Ishita Sarkar, N. Manjunath, K. Ramesha
openaire   +1 more source

The Classification of Solvents by Combining Classical QSPR Methodology with Principal Component Analysis

, 2016
The results of a quantitative structure−property relationship (QSPR) analysis of 127 different solvent scales and 774 solvents using the CODESSA PRO program are presented.
Mati Karelson (748846), Evrim Hur (2663266), Minati Kuanar (2439712), Alan R. Katritzky (455231), Dan C. Fara (2540647)   +4 more
core   +8 more sources