QSPR Modeling of Fungicides Using Topological Descriptors
International Journal of Analytical Chemistry, 2023 A topological index is a real number that is obtained from a chemical graph’s structure. Determining the physiochemical and biological characteristics of a variety of medications is useful since it more accurately represents the theoretical ...
Saima Parveen +6 more
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Multi criterion decision making analysis of hematologic cancer drugs via topological indices and physicochemical properties [PDF]
Scientific ReportsIn this research, quantitative structure property relationship (QSPR) regression along with multi criteria decision making (MCDM) approaches, including TOPSIS and Simple Additive Weighting (SAW), is deployed to rank the antihematological cancer drugs by ...
Lina Huang +5 more
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New structure-based models for the prediction of normal boiling point temperature of ternary azeotropes [PDF]
Journal of the Serbian Chemical Society, 2021 Recently, development of the QSPR models for mixtures has received much attention. The QSPR modelling of mixtures requires the use of the appropriate mixture descriptors.
Faramarzi Zohreh +3 more
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Progress in QSPR modelling methods [PDF]
Chinese Science Bulletin, 2021 With the introduction of Materials Genome Initiative (MGI) in 2011, high-throughput material computation and material prediction have gradually become a hot topic in materials research. MGI has strong guiding significance and high practical application value as the deepening of the concept of environmental protection, low-consumption, faster, and high ...
Yu Zhang +6 more
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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
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Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]
Journal of the Serbian Chemical Society, 2015 A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor +5 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
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Ultrasonics Sonochemistry, 2022 The increasing quantity and variety of organic contaminants discharged into surface and groundwater increase the necessity of additional and suitable water treatment methods, which can be incorporated into existing wastewater treatment plants.
Judith Glienke +3 more
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Development of remediation technologies for organic contaminants informed by QSAR/QSPR models
Environmental Advances, 2021 Release of persistent organic pollutants (POPs) into the environmental media causes serious environmental and health implications. Experimental studies along with quantitative structure activity/property relationship (QSAR/QSPR) models are used to ...
Aryan Samadi +2 more
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QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction [PDF]
Journal of Cheminformatics, 2011 Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties.
Skřehota, O +6 more
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