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 9 of 9 for “"ligand discovery"”.
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Experimental and Computational Advancements in Peptidomimetic Ligand Discovery
… of potential structures. At the same time, discovery tools for finding peptides that modify PPIs have evolved, including advances in affinity selection techniques and combinatorial chemistry. Specifically, the usage of solid phase peptide synthesis for split-and-pool chemistry allows for …
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Improving ligand discovery using deep learning on three-dimensional structural data
… precision and speed in various stages of drug discovery, such as molecular property prediction or goal-directed molecular generation. Incorporating three-dimensional (3D) structural data allows to steer prediction and generation towards 3D-dependant properties that are fundamental in hit …
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Computational ligand discovery for the human and zebrafish sex hormone binding globulin
… approaches to identify novel non-steroidal ligands for the human and zebrafish sex hormone binding globulin (SHBG). The ‘benchmark set of steroids’ is a set of steroids with known affinities for human SHBG that has been widely used for validation in the development of different virtual …
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STRUCTURE-BASED COMPUTATIONAL MODELING OF PROTEIN-LIGAND INTERACTIONS - APPLIED TO PROTEINS INVOLVED IN HUMAN DISEASES
… protein could exhibit different performances in ligand discovery. In this thesis, we show that X-ray holo structures of proteins perform better than NMR holo structures in virtual ligand screening, and we find that among different features, hydrogen bonds in combination with hydrophobic contacts …
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Transition metal-catalyzed olefin functionalization for highly regio-, enantio-, and chemoselective C–X bond formation
… is reported. Bidentate phosphine ligands with larger natural bite angles (βn ≥ 99°) promote a Markovnikov-selective hydrothiolation in up to 88% yield and >20:1 regioselectivity. Conversely, when smaller bite angle ligands (βn ≤ 86°), are employed, the anti-Markovnikov product is …
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Development of biophysical and Mass Spectrometry Assays for APOBEC3 cytosine deaminases: discovery and validation of cnvalent and non-covalent ligands
… approaches to discover and develop APOBEC3 ligands. Chapter 2 will discuss an effort at utilizing in silico screening followed by in vitro validation for the discovery of novel A3B inhibitors. Molecular dynamics simulations identified a novel putative allosteric site on A3B; next, the …
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Protein-Protein Interactions and Small Molecule Targeting of the Multisubunit SOCS2-EloBC-Cul5-Rbx2 E3 Ubiquitin Ligase
… information on SOCS2 is limited to apo form (no ligand bound). In the first part of the work, two novel SOCS2-ElonginB-ElonginC (SBC) structures in complex with substrate peptides of growth hormone receptor (GHR) and erythropoietin receptor (EpoR) were solved by X-ray crystallography with a goal …
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New Instrumentation and Methods for Analyzing Biological Compounds for Drug Discovery and Discovering Novel Disease Markers
Ligand-receptor interactions mitigate intracellular responses, with abnormal signaling corresponding to different disease states. G-protein coupled receptors currently compose 50% of drug targets, signifying their importance in the pharmaceutical industry. Therefore, monitoring the binding events …