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 6 of 6 for “"Pharmacophore Modeling"”.
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An Improved Understanding of Bisphosphonates Through Computational Techniques
… computational techniques, such as CoMSIA and pharmacophore modeling, together with experimental data, to explain these secondary activities. In addition, this work has led to the discovery of new, highly-potent bisphosphonates, which could be useful in the treatment of human bone resorption …
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Defining Novel Clusters of PPAR gamma Partial Agonists for Virtual Screening
… like virtual screening, molecular docking, and pharmacophore modeling, allow us to determine and characterize markers of varying levels of agonism. An extensive search of the RCSB Protein Data Bank found 62 structures of PPARγ resolved with partial agonists. Cross-docking was performed and found …
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Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors
… relationship (3D-QSAR) analysis, pharmacophore modeling, and Support Vector Machine (SVM) mining. An initial experimental screening of 82,861 compounds (HTS1) yielded hits with activity ranging from 0.49 - 17.5 µM against Rtt109. The molecular dynamics simulation of Rtt109 …
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Refinement of the Docking Component of Virtual Screening for PPAR
… T2D treatments. The computational molecular modeling methods used include molecular docking, molecular dynamics, steered molecular dynamics, and structure- and ligand-based pharmacophore modeling. Potential binders identified in the computational component funnel into wet-lab experiments to …
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Discovery of Novel Glycogen Synthase Kinase-3beta Inhibitors: Molecular Modeling, Virtual Screening, and Biological Evaluation
… targeting GSK-3 involved extensive computational modeling techniques. Both ligand/structure-based approaches have been well explored to design ATP-competitive inhibitors. Molecular modeling plus dynamics simulations can provide insight into the protein-substrate and protein-protein interactions at …
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Scaffold Perception, ComPharmacophore Model Development, And Quantitative Structure-Affinity Relationships Of Sigma Site Ligands
… review of the existing literature covering pharmacophore development for σ receptors was undertaken with the intent to develop computational models to assist in ligand-based drug design efforts. Inspired by the lack of pharmacophore models with general utility, and confronted by the …