Results 1 to 10 of about 329 (132)
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.
Shanmukha M C, A Usha
exaly +5 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 +4 more sources
Locating and Multiplicative Locating Indices of Graphs with QSPR Analysis [PDF]
Journal of Mathematics, 2021 In this paper, by introducing a new version of locating indices called multiplicative locating indices, we compute exact values of these indices on well-known families of graphs and graphs obtained by some operations. Also, we determine the importance of locating and multiplicative locating indices of hexane and its isomers.
Suha Wazzan, Anwar Saleh
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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 +3 more
doaj +1 more source
Using R topological indices for QSPR analysis of octanes
Main Group Metal ChemistryMathematical 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 +5 more
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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
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QSPR Analysis of certain Distance Based Topological Indices [PDF]
Applied Mathematics and Nonlinear Sciences, 2019 Abstract In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of selected distance and degree-distance based topological indices. Our study reveals some important results which help us to characterize the useful topological indices based on their
Shirakol, Shailaja +2 more
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Green Chemical Engineering, 2021 This work presents the development of molecular-based mathematical model for the prediction of CO2 solubility in deep eutectic solvents (DESs). First, a comprehensive database containing 1011 CO2 solubility data in various DESs at different temperatures ...
Jingwen Wang +5 more
doaj +1 more source
Journal of Pharmacy & Pharmaceutical Sciences, 2013 PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic +4 more
doaj +1 more source