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 10 of 10 for “"computer aided drug discovery"”.
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Computer-Aided Drug Discovery for Helicobacter pylori
<p>Helicobacter pylori is a high-priority drug-resistant pathogen and is currently the only bacteria considered to be a class I carcinogen and there is a critical need to identify novel chemical matter to treat H. pylori infections. Hp is responsible for greater than 60% of gastric cancer related …
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Protein and Water Modeling in Computer-Aided Drug Discovery
<p>The field of Computer-Aided Drug Design (CADD) is continuously evolving to improve protein modeling, a crucial step in the drug discovery process. However, limitations exist in how CADD accounts for the various configurations a protein can adopt due to different rotamer and protonation states of …
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Design of Selective Plasmodium falciparum Kinase Inhibitors using Computer-Aided Drug Discovery
The discovery of antimalarials with novel mechanisms of action able to circumvent resistance is crucial. This target-based drug discovery campaign is based on the following Plasmodium kinases: Plasmodium falciparum phosphatidylinositol 4-kinase (PfPI4K) and Plasmodium falciparum cyclic guanosine …
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Development of N-domain selective Angiotensin-I Converting Enzyme (ACE) inhibitors using Computer Aided Drug Discovery (CADD)
… System (RAAS) and is a key antihypertensive drug target. In addition to Ang-I, ACE cleaves many other physiological substrates, thus extending its function beyond the regulation of blood pressure. Somatic ACE (sACE) consists of two structurally homologous yet distinct catalytic sites termed …
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Toward improved drug discovery against flexible protein targets: an exhaustive study of glutamate racemase conformational dynamics, ligand binding, and catalysis
… the Spies lab is interested in structure-based computer-aided drug discovery, and the discovery of glutamate racemase inhibitors is a project located at the intersection of ligand binding and catalysis, where small molecules inhibit the catalytic process. My second project builds on this by …
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Identifying a Target Protein and Ligands for Autoimmune Disorders
… the body. To search for a treatment for SLE, computer aided drug discovery techniques were utilized. The transcription factor complex for IL-17A was reconstructed through multiple protein docking techniques. The heteroprotein complex was profiled using 3D macromolecular visualization software …
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Three-Dimensional (3D) pharmacophore-based identification of possible ATP-synthase inhibitors for mycobacterium tuberculosis (Mtb)
… by the World Health Organization (WHO). Multi-drug resistant TB (MDR-TB) strains display a resistance to both Isoniazid and Rifampicin, while extensively drug resistant (XDR-TB) includes resistance to fluoroquinolone as well as other second- line drugs (Capreomycin, Kanamycin and Amikacin). …
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Re-imagining Drug Discovery with Quantum Computing: A Framework and Critical Benchmark Analysis for achieving Quantum Economic Advantage
… the cusp of a biomedical revolution powered by computer-aided drug discovery (CADD). Drug discovery companies are rapidly transitioning to the use of artificial intelligence to expedite and enhance research and development. However, many of the classical AI use cases scale exponentially fast and …
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The Automatic Detection of Small Molecule Binding Hotspots on Proteins: Applying Hotspots to Structure-Based Drug Design
… 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 grid-based method that samples …
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Pharmacological Characterization of Novel Serotonin Transporter Inhibitors Identified Through Computational Structure-Based Virtual Screening
<p>Depression is a mental health disorder affecting greater than 350 million people worldwide with roughly 7% of the United States population diagnosed as of 2017. The selective serotonin reuptake inhibitors (SSRIs) have been the mainstay of pharmacotherapies for depression for the last 40 years. …