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 20 of 28 for “"Molecular descriptors"”.
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2d quantitative structure activity relationship modeling of methylphenidate analogues using algorithm and partial least square regression
… predictive model of biological activity based on molecular descriptors. 2D QSAR uses descriptors, such as topological indices, that are independent of molecular conformation. A genetic algorithm - partial least squares (GA-PLS) approach was used to identify the molecular descriptors that correlate …
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Predicting aqueous solubility of pharmaceutical agents by solid dispersion prepared by solvent evaporation method
… compound, a good understanding of the molecular descriptors influencing the enhancement of solubility is essential. Therefore, the major research objective was to determine the descriptors which significantly influence the solubility enhancement by solid dispersions. After enhancing the …
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Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR
… was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of primary and secondary amines could be described by the lipophilicity as descriptor. The …
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Predicting adsorption isotherms in natural water using polyparameter linear free energy relationships
… to determine needed isotherm data by using molecular parameters to predict these data. Polyparameter linear free energy relationships (pp-LFER) for trace contaminants adsorbed on activated carbon from organic-free water have been well developed, and this research was carried out to extend …
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Development of Multivariate Powder X-ray Diffraction Techniques and Total Scattering Analyses to Enable Informatic Calibration of Solid Dispersion Potential
… co-solidified products from amorphous molecular solid dispersions. The central hypothesis states that a combination of materials properties exists that defines the propensity of an active pharmaceutical ingredient to form a binary amorphous molecular solid dispersion with …
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NMR, Crystallographic and Computational Investigations of Peptides, Proteins and Bisphosphonates: New Paradigms for Rational Drug Design
… models based on enzyme-inhibition data and molecular descriptors to predict potency/activity of compounds in cell-based assays."
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Application of machine learning methods for design of crystallisation processes
… the ML model revealed that the physicochemical descriptors and predictive capabilities were more directed towards defining solubility of paracetamol rather than its nucleation behaviour. A rapid and efficient solvent selection tool based on relative solubility was developed using ML algorithms. …
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Modeling and Prediction of Amorphous Solid Dispersion Formation Using a Molecular Descriptor
… that an ASD will form in PVPva. Since molecular descriptors are mathematical representations of properties of a molecule, it is hypothesized that they can be successfully applied to predict the formation of amorphous solid dispersions. Specifically, the molecular descriptor R3m was …
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Assessment of the environmental acceptability of refrigerants by discrete mathematics: cluster analysis and Hasse diagram technique
… were characterised by three kinds of descriptors: Environmental properties (ODP, GWP, ALT), thermodynamic features related to their refrigeration performance and molecular descriptors derived from their molecular structure. Eight clustering methodologies were applied to each kind of …
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INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… has been given to the stereo-electronic descriptors calculated with MOPAC (PM7 Hamiltonian). Here, as a ligand-based approach, both methods have been extended using stereo-electronic descriptors calculated with density functional theory (DFT) to assess whether the use of features at a …
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Targeting Traf6 For Cancer Therapeutical Development
… compounds. Computationally intensive molecular dynamics simulations highlighted the binding mechanism and TRAF6 structural changes upon hit binding. Compounds identified as hits were verified using a GST-pull down assay, comparing inhibition to a RANK decoy peptide. Since many drugs …
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Diversity oriented, computer guided catalyst design: Application of chemoinformatics to catalysis
… if a model containing broadly applicable descriptors could be found. The catalytic activity of these salts was determined under PTC conditions (operating under an interfacial, transport-rate limiting mechanism) and was compared with these molecular descriptors. Models could be generated …
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PREDICTION OF HUMAN SYSTEMIC, BIOLOGICALLY RELEVANT PHARMACOKINETIC (PK) PROPERTIES BASED ON QUANTITATIVE STRUCTURE PHARMACOKINETIC RELATIONSHIPS (QSPKR) AND INTERSPECIES PHARMACOKINETIC ALLOMETRIC SCALING (PK-AS)
… by an assessment of the effect of different molecular descriptors on these PK properties and on the PK-AS slopes for CLtot and Vdss from two species (rat and dog). Lipophilicity (log (D)7.4) and molecular weight (MW) were found to be the most statistically significant and biologically …
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Accelerating Liquid Formulation Design using Lab Automation and Machine Learning
… I additionally explored a set of surfactant molecular descriptors selected based on domain knowledge to improve the quality of the viscosity model. However, I conclude that system-level descriptors are required instead.
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Accelerating process development of complex chemical reactions
… of 459 solvents with physically meaningful molecular descriptors. Our case study was a homogeneous Rh-catalysed asymmetric hydrogenation to produce a chiral γ-lactam, with conversion and diastereoselectivity as objectives. We adapted a state-of-the-art multi-objective machine learning …
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Development and application of new strategies for synthesis of complex diketopiperazine alkaloids
… rates of oxidation to various calculated molecular descriptors. The model prioritizes Hammett values and percent buried volume as key contributing factors in the hydantoin series while correctly predicting the experimentally observed oxidation sites in various complex diketopiperazine case …
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DESIGN AND DEVELOPMENT OF RNA-BASED DRUGS USING MOLECULAR DYNAMICS SIMULATIONS AND ARTIFICIAL INTELLIGENCE METHODS
… including structure-based drug design (SBDD), molecular dynamics (MD) simulations, and machine learning (ML). This thesis presents a comprehensive in silico framework for the design and optimization of nucleic acid therapeutics targeting three distinct systems. First, autophagy inhibition was …
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Computational analyses of small molecules activity from phenotypic screens
… in these analyses than two other commonly used molecular descriptors. In Chapter 4, the mechanism of action hypotheses obtained through target prediction was compared to those obtained by extracting experimental bioactivity data of compounds active in phenotypic assays. It was then showed that …
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Control of crystalline particle properties by spray drying
… was successfully produced through combining molecular descriptors with published and experimental outcomes. The model provided up to 79 % accuracy in predicting whether an amorphous or crystalline product would be expected from rapid drying. This shows considerable utility in streamlining …
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Thermodynamic Property Prediction for Solid Organic Compounds Based on Molecular Structure
… selection of the chemical groups and/or molecular descriptors to be used as independent variables, calculation of coefficient values using the training set, addition of groups where refinement is needed, and a final testing of the resultant correlation against an independent test set of …
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