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 4 of 4 for “"SBDD"”.
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Leveraging Local Perturbations to Map Allosteric Networks of Phosphatases
… I worked to apply structure based drug design (SBDD) methods to design allosteric molecules that can modulate PTP1B function. In particular, I designed a new approach to bias the conformational ensemble of the targeted allosteric site using multistate docking simulations. I also worked with …
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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 …
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A Fragment-Based Drug Discovery Approach for the Development of Selective Inhibitors of Protein Kinase CK2
Over the last twenty years, fragment-based drug discovery (FBDD) has emerged as a highly successful way to provide lead compounds for subsequent optimisation into drug candidates. Initial hits usually exhibit lower potency than those identified by more traditional techniques, such as …
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The Automatic Detection of Small Molecule Binding Hotspots on Proteins: Applying Hotspots to Structure-Based Drug Design
Locating a ligand-binding site is an important first step in structure-guided drug discovery, but current methods typically assess the pocket as a whole, doing little to suggest which regions and interactions are the most important for binding. This thesis introduces Fragment Hotspot Maps, a …