Quantitative Structure Activity Relationship (QSAR) study predicts small molecule binding to RNA structure [PDF]
, 2021 The diversity of RNA structural elements and their documented role in human diseases make RNA an attractive therapeutic target. However, progress in drug discovery and development has been hindered by challenges in the determination of high-resolution ...
Martina, Zafferani +3 more
core +1 more source
The Eccentric-Distance Sum Polynomials of Graphs by Using Graph Products
Mathematics, 2022 The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity and property relationship studies (QSAR/QSPR) by using graph-theoretical analysis and ...
Alaa Altassan +2 more
doaj +1 more source
Predicting H2S solubility in ionic liquids by the quantitative structure-property relationship method using S sigma-profile molecular descriptors [PDF]
, 2016 Predicting hydrogen sulfide (H2S) solubility in ionic liquids (ILs) is vital for industrial gas desulphurization. In this work, the qualitative analysis of the influence of cations and anions on the H2S solubility in ILs has been conducted. The results
Zhang, Xiangping +5 more
core +1 more source
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 +1 more source
Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties [PDF]
, 2016 Quantitative Structure–Property Relationship Modeling of Diverse Materials ...
Tu Le (2085391) +3 more
core +1 more source
Critical Properties and Acentric Factors of Pure Compounds Modelling Based on QSPR-SVM with Dragonfly Algorithm [PDF]
Kemija u Industriji, 2021 This work aimed to model the critical pressure, temperature, volume properties, and acentric factors of 6700 pure compounds based on five relevant descriptors and two thermodynamic properties.
Mohammed Moussaoui +4 more
doaj +1 more source
Application of quantitative structure property relationship to the design of high refractive index 193i resist [PDF]
, 2008 A robust quantitative structure property relationship (QSPR) model with five parameters has been developed from 126 organic compounds for the prediction of refractive index at 589 nm.
Conley, Willard +9 more
core +1 more source
Chemistry Proceedings, 2021 This study describes the development of a quantitative structure–property relationship to predict the retention indices of volatile and semi-volatile compounds identified in Arabica coffee samples from different geographical origins.
Cristian Rojas +4 more
doaj +1 more source
Quantitative structure-property relationship (QSPR) study for the degradation of dye wastewater by Mo-Zn-Al-O catalyst [PDF]
, 2016 Quantitative structure-property relationships (QSPR) between the structure of dyes and the discoloration rate of dyes were established to predict the discoloration rate of dyes in catalytic wet air oxidation (CWAO) process. The DFT-based quantum chemical
Zhu, Run-liang +4 more
core +1 more source
Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR). [PDF]
Polymers (Basel)This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy.
Ascencio-Medina E +7 more
europepmc +2 more sources