Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 14 of 14 for “"QSPR"”.
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Nuevas aportaciones al desarrollo de modelos QSAR/QSPR para la predicción de la mutagenicidad de contaminantes ambientales y su interacción con sustancias activas presentes en el medio
Se estudió mediante modelos QSAR, la posible mutagenicidad de sustancias presentes en el medio ambiente como los ácidos haloacéticos (derivados de la cloración del agua) y los carbonilos alfa, beta insaturados (sobre todo los empleados como monómeros para la preparación de materiales dentales de …
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Desarrollo de métodos analíticos y de predicción para informática molecular basados en técnicas de aprendizaje automático y visualización
… esos objetivos. En particular, el modelado QSAR/QSPR es una técnica de gran interés dentro del área de la informática molecular, ya que permite correlacionar de manera cuantitativa características estructurales de una entidad química con una determinada propiedad físico-química o actividad …
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Multivariate design of sustainable and efficient ionic liquids
… di correlazione struttura-proprietà (QSPR) implica la conoscenza di descrittori strutturali che, nel caso dei liquidi ionici, sono spesso difficilmente reperibili in letteratura. Per superare tale difficoltà sono stati ricavati in silico descrittori chimico-fisici [2] ricorrendo a …
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Surfactants at fluid interfaces: molecular modeling and deep learning
… a quantitative structure-property relationship (QSPR) model for surfactants using a graph neural network (GNN) based approach. The model was trained on 92 surfactant data points and demonstrated high accuracy (R² = 0.86 on average) in predicting critical micelle concentration, limiting surface …
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Graphical Indices and their Applications
… Quantitative Structure-Property Relationships (QSPR), as they have been shown to have strong correlations with the chemical properties of certain chemical compounds (i.e. boiling point, surface area, etc.). We examine some of these chemical indices and closely related pure graph theoretical …
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Prediction of Physicochemical Properties For Fe3+ Chelating Agents
… of quantitative structure property relationship (QSPR) methods, quantum mechanical (QM) calculations, and molecular dynamic (MD) simulations. The pKa and Fe3+ affinity were also studied experimentally with a novel approach devised for dealing with ligands possessing substituents with hydrogen bond …
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The development of a computation / mathematical model to predict drug absorption across the skin
… quantitative structure-property relationships (QSPRs). Many QSPR models relate skin permeability to the physicochemical properties of the solutes while others use molecular structure properties. Successful application of such models can realise a marked reduction in the number of potentially …
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Advanced simulations of cross-linked thermoset and conjugated polymers for multifunctional applications
… Quantitative Structure Property Relationship (QSPR) approach to predict Tg for a database of 250 polymer systems. Various ML models were compared, with the Multi-Layer Perceptron (MLP) showing superior predictive performance over other linear and non-linear models. The analysis also identified …
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Composition, thermodynamics, and morphology: A multi-scale computational approach for the design of self-assembling peptides
Peptide self-assembly has generated significant interest as a means for the bottom-up fabrication of highly tunable biocompatible nanoaggregates. Individual peptides can be synthesized to include non-natural π-conjugated subunits, endowing assembled aggregates with a range of optical and electronic …
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Thermodynamic Property Prediction for Solid Organic Compounds Based on Molecular Structure
A knowledge of thermophysical properties is necessary for the design of all process units. Reliable property prediction methods are essential because reliable experimental data are often not available due to concerns about measurement difficulty, cost, scarcity, safety, or environment. In …