Results 91 to 100 of about 3,379 (242)

QSPR Analysis of Some Novel Drugs Used for Cardiovascular Diseases through Degree-Based Topological Indices and Regression Models [PDF]

, 2023
Abdul Hakeem, Asad Ullah, Shahid Zaman, Safina Jabeen   +3 more
openalex   +1 more source

QSPR analysis for predicting heat of sublimation of organic compounds

Analytical Science and Technology, 2015
Abstract: The heat of sublimation (HOS) is an essential parameter used to resolve environmental problemsin the transfer of organic contaminants to the atmosphere and to assess the risk of toxic chemicals. Theexperimental measurement of the heat of sublimation is time-consuming, expensive, and complicated.
Yu Sun Park, Jong Hyuk Lee, Han Woong Park, Sung Kwang Lee   +3 more
openaire   +2 more sources

Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis

, 2007
The results of a quantitative structure-property relationships (QSPR) analysis of multicomponent silica-based potential bioglasses (containing Na2O, CaO, P2O5 and/or ZnO) are here presented.
Ulderico Segre, Alfonso Pedone, LUSVARDI, Gigliola, MALAVASI, Gianluca, Ledi Menabue, M. Cristina Menziani, PEDONE, Alfonso, Gigliola Lusvardi, MENABUE, Ledi, MENZIANI, Maria Cristina, SEGRE, Ulderico, Gianluca Malavasi   +11 more
core   +1 more source

Prediction of properties of boron $$\alpha$$ α -icosahedral nanosheet by bond-addictive $${\mathbb {M}}$$ M -polynomial

Scientific Reports
Nanosheets with boron elements have excellent characteristics which makes the boron polymorphs unique and super hard. A boron $$\alpha$$ α -icosahedral nanosheet in crystalline form has superconductivity and thermal electronic properties.
D. Antony Xavier, K. Julietraja, Ammar Alsinai, S. Akhila   +3 more
doaj   +1 more source

DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression

Scientific Reports
The study of thermodynamics and electronic structure of chemotherapy drug is crucial in developing effective cancer treatments. Quantitative Structure-Property Relationship (QSPR) analysis is an essential instrument in creating and enhancing ...
Fatima Saeed, Nazeran Idrees, Muhammad Imran   +2 more
doaj   +1 more source

Molecular modelling and design of lubricant additives and their molecular dynamic simulations studies of Diamond-Like-Carbon (DLC) and steel surface coating

Egyptian Journal of Petroleum, 2019
Quantitative Structure–Properties Relationship (QSPR) analysis was carried out on 30 lubricant additives while molecular dynamics simulations study was also performed to determine the dynamic binding strength between the hydrogen-containing DLC (a-C: H ...
Usman Abdulfatai, Adamu Uzairu, Sani Uba, Gideon Adamu Shallangwa   +3 more
doaj   +1 more source

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) STUDY OF θ

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

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

QSPR-analysis of the temperatures of boiling and condensation of two-component mixtures

, 2012
Основными целями данного исследования являлись: 1) модификация метода симплексного представления молекулярной структуры для QSPR-анализа смесей соединений; 2) применение разработанного метода для анализа температуры кипения и конденсации различных ...
Муратов, Е.Н., Варламова, Е.В., Полищук, П.Г., Артеменко, А.Г., Кузьмин, В.Е.   +4 more
core   +1 more source

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