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 5 of 5 for “"Solubility Prediction"”.
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Modelling approaches for rational solvent selection in drug development, enhancing the solubility prediction of small molecules
… is desirable. Therefore, the ability to predict solubility and to construct accurate and robust models for complex molecules has been of ongoing interest in the pharmaceutical industry. There are several methods to predict solubility in silico, including: COSMOtherm, NRTL-SAC, UNIFAC, and SAFT-γ …
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Phase equilibria from molecular simulation
… of many properties of substances, such as their solubility, manufacturability, and stability. They are of significant industrial and commercial interest, perhaps most importantly to the pharmaceutical industry where drug stability and solubility are two of the largest challenges of drug …
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In vitro and in silico profiling to assist pharmaceutical development
… drugs intended to be administered orally water-solubility is a an essential requirement. The development of high-throughput screening and combinatorial chemistry gave a rapid access to a lot of potential drug candidates but as a consequence led to new challenges. On one hand there is an …
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Assessing and developing methods to explore the role of molecular shape in computer-aided drug design
… molecular shape for activity and toxicity prediction might have a great influence on the drug discovery process. There are different approaches that might be used for this purpose, e.g. shape fingerprints and shape multipoles. Both methods describe the shape of molecules, discarding any …
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Protein and Peptide Solubility - In Silico and In Vitro Approaches
Solubility is a crucial property to optimise in the development of peptides and proteins as therapeutic compounds. Biologics, which are drugs based on biological compounds such as proteins, inherently possess many beneficial properties such as low toxicity and high specificity. Often, however, they …