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 “"Fragment-Based Drug Design"”.
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Application of molecular mechanics polarization to fragment based drug design.
… and electrically charged species. When studying fragments in FBDD these minor interactions could have large effect in changing how well a ligand will bind to its target. After including the polarizability terms in docking a validation set of ligands (Favia et al., 2011) with GLIDE, it improved …
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Protein-Ligand Binding Affinity Directed Multi-Objective Drug Design Based on Fragment Representation Methods
Drug discovery is a challenging process with a vast molecular space to be explored and numerous pharmacological properties to be appropriately considered. Among various drug design protocols, fragment-based drug design is an effective way of constraining the search space and better utilizing …
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In Silico-Guided Design of Novel-Scaffold Therapeutics Targeting the Dopamine D3 Receptor
Computational methods in drug discovery reduce research time and costs, and only now can be applied to certain psychiatric conditions due to recent breakthroughs in determining the 3D structures of relevant drug receptors in the brain. A new computational technique, de novo fragment-based drug …
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Discovery of Molecules that Modulate Protein-Protein Interactions in the Context of Human Proliferating Cell Nuclear Antigen-Associated Processes of DNA Replication and Damage Repair
… Here, a strategy was explored with PCNA as a drug target that may have wider implications for targeting protein-protein interactions (PPIs) as well as for fragment-based drug design. A design platform using peptidomimetic small molecules was developed that maps ideal surface binding …
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The Development Of Peptide Ligands To Target H69 Rrna
… titration calorimetry. An assay was also designed to increase the efficiency of peptide ligand selection in which novel peptides with high affinity and selectivity could be identified for future projects. This assay was done using flow cytometry, instrumentation capable of identifying …
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Computational approaches to fragment based screening
… in docking. However, the growing interest in fragment - based drug design, coupled with the small size of fragments that makes them amenable to quantum mechanical treatment, has created new opportunities for including polarization, anisotropic electrostatics and realistic repulsion potentials …
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Characterization and targeting of the 2-methylcitrate cycle in Pseudomonas aeruginosa
… therapeutic agents, the current pipeline for drug discovery has been unable to meet this pressing demand. By rewiring its central metabolism, P. aeruginosa can thrive in diverse infection scenarios. For example, P. aeruginosa can colonize the cystic fibrosis lung by metabolizing long- 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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Υπολογιστικές μελέτες για την εύρεση μορίων-υποψήφιων αναστολέων έναντι πεπτιδίων και πρωτεϊνών που σχετίζονται με την παθολογία της νόσου του Alzheimer
… με την εύρεση μικρών δομικών «θραυσμάτων» (fragment-based drug design), προκειμένου να αναπτυχθούν, τελικά, όσο το δυνατόν πιο βιοδραστικές ενώσεις. Η αξιολόγηση της δράσης των νέων ενώσεων που προκύπτουν από τα δομικά θραύσματα των δύο υποψήφιων μορίων πραγματοποιείται με πειράματα Μοριακής …
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Fragment-based approaches to targeting EthR from mycobacterium tuberculosis
… into a regimen of both first- and second-line drugs, where first-line treatments are more tolerated and require shorter treatment lengths. With rising levels of resistance, alternative treatment regimes are urgently needed to fight this disease. Ethionamide, a second-line drug is administered …