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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 17 of 17 for “"logP"”.
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THE USE OF EXPANDED ENSEMBLE FOR THE PREDICTION OF WATER-ORGANIC SOLVENT PARTITION COEFFICIENTS OF SMALL DRUG-LIKE MOLECULES
The logarithm of the partition coefficient (logP) between water and a nonpolarsolvent is commonly used to characterize a molecule’s hydrophobicity. This metric serves as a key predictor of lipophilicity and membrane permeability— critical factors in determining a molecule’s bioavailability. As a …
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Evaluation of different in vitro surrogates to represent nonspecific binding for tissue: plasma water partition coefficient predictions
… using the octanol: water partition coefficient (logP) and the vegetable: oil: water partition coefficient (logPvo). However, the logP does not fully represent all of the drug interactions with phospholipids, while the logPvo is calculated from the logP and not determined experimentally. …
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Efficient Parallelization of 2D Ising Spin Systems
… and general parallel machine model, namely the LogP model. We were able to obtain rigorous theoretical run-times on LogP for all the parallel algorithms. Moreover, a guiding equation was derived for choosing data layouts (blocked vs. stripped) for sweep spin selection. In regards to random spin …
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Computational prediction of enhanced solubility of poorly aqueous soluble drugs prepared by hot melt method
… properties of the drug like- molecular size, logP, pKa, HBA, HBD, melting point, polar surface area, and number of rotatable bonds. Solubility enhancement is also influenced by the carrier used, we included the physicochemical properties of the carriers like molecular weight and solubility …
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Molecular modelling assisted design and synthesis of cyclothialidine derivatives as DNA gyrase inhibitors
… the gram-negative organisms. In that equation, LogP is profoundly indicated as the key factor influencing the cyclothialidine activity against bacteria. However, the synthesized new analogues have failed to prove that. In the structure based drug design stage, we designed a group of open chain …
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Utilizing Hierarchical Clusters in the Design of Effective and Efficient Parallel Simulations of 2-D and 3-D Ising Spin Models
… of the algorithms on a modified version of the LogP model that represents such tiered networking, and present simulation results to analyze the utility of the theoretical design and analysis. Furthermore, we consider the 3-D Ising model and design parallel algorithms for sweep spin selection on …
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Synthesis and characterisation of fluorescent FITC-insulin glulisine conjugates for insulin delivery
… was favourable for the experiment and the logP values obtained for commercial insulin glulisine was -1.95 while the pure FITC logP value was determined to be 5.25, while the conjugated FITC-insulin glulisine had the logP value of -0.197 confirming the lipophilic influence of the fluorescein …
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An investigation of phase transfer catalysis employing quantitative structure-activity relationships
… parabolic or binlinear contributions from logP and XSA (XSA = cross-sectional area). Analysis of the model in the context of an interfacial mechanism led the hypothesis that the largest differences in catalyst activities were due to the sum of the interfacial adsorption and desorption rate …
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Biomolecular Simulations with Machine Learning Potentials
… then demonstrate the performance of the model on logP calculations on drug-like molecules taken from medicinal chemistry assays. Finally, selected applications of the MACE-MP0 potential are presented. The performance of this foundation model, which was fitted on inorganic crystals, is tested on …
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Vapor Pressures and Thermodynamic Properties of Mg(BH4)2, KBH4 and RbBH4 Using Torsion-Effusion and Thermogravimetric Method
… the disproportionation of Mg(BH4)2 is given by logP(bar) = 9.2303 - 7286.2/T. The partial vapor pressures for the Mg(BH4)2 and H2 gases are given by the equations logP(bar) = 8.2515 - 7286.2/T and logP(bar) = 9.1821 - 7286.2/T respectively. The partial pressures of the gaseous species were …
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Computer-Aided Drug Discovery for Helicobacter pylori
… with molecular weight up to 400 g/mol and logP 4 from the ZINC20 in-stock screening library was docked. These hits will be used for continued development of our diverse chemical library and for hit-to-lead optimization to find novel and narrow-spectrum Hp inhibitors.</p>
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Galerkin boundary element methods with multiwavelets
… that reduce the computational cost to O(N logp N) with p a smallpositive integer. Wavelets are attractive for the numerical solution of integral equations becausetheir vanishing moments property leads to operator compression in the sense that theresulting linear system has many elements …
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Vínculos actuales entre penas privativas de libertad y medidas de seguridad, al amparo de Naciones Unidas y el artículo 25.2 de la C.E
… y derechos que se concretan y amplían en la LOGP y en su correspondiente Reglamento.
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Interspecies Pharmacokinetic Scaling and Metabolism of Alcohols and Glycols
… (CLintin-vitro) correlated positively with logP values; glycols showed lower CLintin-vitro values than straight-chain alcohols. In-vitro hepatic cytosol studies yielded acceptable in-vivo predictions for the metabolic clearance (CLmet) of ethanol and propylene glycol in the rat, dog and …
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Mechanistic Studies of the Enzymatic Synthesis of Polyesters
… the hydrophobicity of the medium, expressed as C logP, increased the reaction rate became slower. The effect of substitution on the acid substrates was studied; it was found that the enzyme accepted substrates with substitution in the 3-position but not in the 2-position. As a result of modelling, …
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The SSIP approach to solvation
Intermolecular interactions, including hydrogen bonding, are important for governing many processes, including solvation, protein ligand binding and crystallisation. Previously in the Hunter group, the Surface Site Interaction Point (SSIP) model of intermolecular interactions has been used to …
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Development of aminoquinoline-benzimidazole hybrids and their organometallic complexes as antimicrobial agents against Plasmodium falciparum and Mycobacterium tuberculosis
… showed moderate to good activity. Based on logP values, there was a positive correlation between lipophilicity and antimycobacterial activity. In line with this, the more lipophilic ferrocenyl hybrids were consistently more active than their corresponding less lipophilic phenyl analogues. …