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 “"Binding Affinity Prediction"”.
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Examination of Molecular Recognition in Protein-Ligand Interactions
… and calorimetry measurements to predict binding affinities of protein-ligand interactions. Collectively, my thesis research aimed to better understand the underlying driving forces and principles which govern molecular recognition and molecular design. A prospective study coupled …
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Scalable Gaussian Processes: Advances in Iterative Methods and Pathwise Conditioning
… regression, Bayesian optimisation, and molecular binding affinity prediction tasks. Additionally, generic improvements, which are applicable to any iterative linear system solver in the context of Gaussian processes, are contributed, leading to computational speed-ups of up to 72x compared to …
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Efficient New Computational Protein Design Algorithms, with Applications to Drug Resistance Prediction and HIV Antibody Design
… structure-based protein design (CPD) enables the prediction of proteins with desired biochemical properties. A practical CPD method must not only efficiently tackle large sequence and conformation spaces but also use a computationally tractable yet biophysically realistic model of protein …
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DEVELOPMENT OF VIRTUAL SCREENING METHODOLOGIES FOR IDENTIFYING RNA-BASED THERAPIES
… methodologies for predicting protein-RNA binding affinities and designing RNA sequences with specific functional outcomes. The research introduces PANTHER (Protein-Affinity for Nucleic Target-binding, Hybridization, and Energy Regression), a novel machine learning-based scoring function …