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.
Results
Showing 1 to 7 of 7 for “"virtual screen"”.
-
Building a rational model for the identification of allosteric sites
… allosteric pocket was studied through a virtual screen which gave a hit that was successfully prepared and showed good selectivity for DYRK2 over DYRK1A by Differential Scanning Fluorimetry (DSF). This oxyamidine hit was further investigated through a structure activity relationship (SAR) …
-
Structural investigation of 1,8-dinitro-4,5-dihydroxyanthraquinone and implications for docking as a small molecule inhibitor into the protease of West Nile virus
… and conformation of the lead is unknown. The virtual screen that discovered this inhibitor showed it as having an unorthodox bend in the middle of the anthraquinone structure upon binding the protease. Upon further investigation, tautomerism and a bent configuration may exist in the small …
-
Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors
… scaffolds, we employed in vitro high throughput screening (HTS) and various computer-assisted strategies, including molecular dynamics, docking, three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis, pharmacophore modeling, and Support Vector Machine (SVM) mining. An …
-
Characterization of Selective Inhibition of Adenylyl Cyclase Activity By Small Molecule Inhibitor Nky80
… the catalytic site.</p> <p>A structure-based virtual screen of the AC catalytic site was used to identify novel small molecule AC inhibitors. Identified novel inhibitors are isoform selective, supporting the catalytic site as a region capable of more potent isoform selective inhibition. …
-
Pharmacological Characterization of Novel Serotonin Transporter Inhibitors Identified Through Computational Structure-Based Virtual Screening
… doctoral thesis encompasses a structure-based virtual screen targeting SERT and the pharmacological analysis of the compounds identified from the screen.</p> <p>Previous virtual screens utilized SERT homology models based on a bacterial leucine transporter as the structural template (Manepalli …
-
The use of VR during testing of fatigue in air traffic controllers
… environment of the air traffic controllers in virtual reality (VR) can come in very handy. This thesis contributes to the project "A Reliable Real-time Fatigue Risk Management Framework in ATC" by constructing such a simulated environment, which will get used to test fatigue management …
-
Structure Based Drug Design of High Affinity Kras Inhibitors
… to mutant KRAS, we conducted a high-throughput virtual screen of drug-like compounds against a previously characterized allosteric pocket on a molecular dynamics simulation-derived KRASG12D structure. The in silico predicted hits were then validated with a battery of cell-based and biophysical …