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 20 of 121 for “"Virtual Screening"”.
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DEVELOPMENT OF VIRTUAL SCREENING METHODOLOGIES FOR IDENTIFYING RNA-BASED THERAPIES
This thesis focuses on the development of computational 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 …
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Enhancing Virtual Screening in Drug Discovery Through Consensus-Based Methods
… (Consensus Fingerprints for Ligand-based Screening) es una herramienta de cribado virtual basada en ligandos que puede jerarquizar compuestos basándose en la similitud de múltiples huellas moleculares. Un ejemplo práctico de su eficacia es la identificación de la dimetoxicurcumina, un …
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Refinement of the Docking Component of Virtual Screening for PPAR
Exploration of peroxisome proliferator-activated receptor-gamma (PPAR") as a drug target holds applications for treating a wide variety of chronic inflammation-related diseases. Type 2 diabetes (T2D), which is a metabolic disease influenced by chronic inflammation, is quickly reaching epidemic …
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Discovery of heat shock protein90 inhibitors using structured-based virtual screening
… amine containing compounds from the Maybridge Screening Collection using Fast Rigid Exhaustive Docking (FRED). The top five hundred-docked compounds were viewed using Visualization & Communication of Modeling Results (VIDA), and the top 50 compounds were analysed for important binding …
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Virtual Screening of Multi-Target Agents by Combinatorial Machine Learning Methods
… support vector machines (COMBI-SVM) tool for virtual screening of multi-target agents. After the preliminarily tests of COMBI-SVMs for 4 dual-kinase inhibitors pairs (EGFR-Src, EGFR-FGFR, VEGFR-Lck, Src-Lck), I applied the COMBI-SVMs to the identification of dual-target antidepressant agents …
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Defining Novel Clusters of PPAR gamma Partial Agonists for Virtual Screening
… from full agonists. In silico techniques, 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 …
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Hit Identification for PKCζ Inhibitors: Structure-Based Optimization, Virtual Screening, and Biological Evaluation
… was conducted by structure-based modification, virtual screening and biological evaluation. Among all the compounds selected and synthesized, compound JW-1-60A showed moderate activity against PKCζ at 30 μM and 100 μM. The molecular modeling studies showed that the binding mode of JW-1-61A was …
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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 …
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Unified processing framework of high-dimensional and overly imbalanced chemical datasets for virtual screening.
Virtual screening in drug discovery involves processing large datasets containing unknown molecules in order to find the ones that are likely to have the desired effects on a biological target, typically a protein receptor or an enzyme. Molecules are thereby classified into active or non-active in …
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Methods to Improve Virtual Screening of Potential Drug Leads for Specific Pharmacodynamic and Toxicological Properties
… Lck and PI3K studies were the first to produce virtual screening models from significantly larger training data with the effects of increased AD and reduced false positive hits. In addition, all models produced for toxicity prediction were better than most models of previous studies in terms of …
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Discovery of Novel Glycogen Synthase Kinase-3beta Inhibitors: Molecular Modeling, Virtual Screening, and Biological Evaluation
… that effectively inhibit GSK-3â, we performed virtual screening by implementing a mixed ligand/structure-based approach, which included pharmacophore modeling, diversity analysis, and ensemble docking. The sensitivities of different docking protocols to the induced-fit effects at the …
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Discovering Dengue Drugs-Together: Grid Scale Virtual Screening with Mean Field Free Energy of Binding Rescoring
The virtual screening of chemical databases against drug discovery targets with docking programs can enrich a database for bioactive compounds. However, current virtual screening methods generate many false positives leading to extensive and expensive testing of ultimately inactive compounds. In …
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Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents
Among common problems affecting human health and veterinary medicines, helmintic infections are major. The pathogens affect 550-750 Million people worldwide, and affect childhood growth, pregnancies, and development of the intellect. Helminths affects the well-being of animals as well including …
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ARTIFICIAL INTELLIGENCE (AI) APPROACHES IN DRUG DISCOVERY: DEVELOPMENT AND VALIDATION OF NEW STRATEGIES IN VIRTUAL SCREENING CAMPAIGNS
The field of drug discovery is increasingly benefitting from the advent of artificial intelligence (AI), which has proven to enhance both the efficiency and accuracy of Computer-Aided Drug Design (CADD), while significantly reducing the associated costs and timelines. This Work examines various …
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Advancement in In-Silico Drug Discovery from Virtual Screening Molecular Dockings to De-Novo Drug Design Transformer-based Generative AI and Reinforcement Learning
… of the pivotal techniques in this evolution is virtual screening, which utilizes molecular docking to predict the interaction between small molecules and target proteins. This method has significantly accelerated the initial stages of drug discovery by enabling the high-throughput screening of …
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Computational Molecular Docking Studies of Small Molecule Inhibitors With the SARS-CoV-2 Spike Protein Variants: In-Silico Drug Discovery Using Virtual Screening and Drug Repurposing Approaches
<p>The pandemic caused by the emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in 2019 has caused a global public health crisis of nearly unprecedented scale. In the years following the outbreak, the scientific community has mobilized to develop several vaccines and …
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STRUCTURE-BASED COMPUTATIONAL MODELING OF PROTEIN-LIGAND INTERACTIONS - APPLIED TO PROTEINS INVOLVED IN HUMAN DISEASES
Protein structure-based virtual screening of large chemical libraries is commonly performed against static X-ray and NMR structures. However, proteins are dynamic macromolecules occupying different conformational spaces. Consequently, different protein structures of the same protein could exhibit …
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Computational ligand discovery for the human and zebrafish sex hormone binding globulin
Virtual screening is a fast, low cost method to identify potential small molecule therapeutics from large chemical databases for the vast amount of target proteins emerging from the life sciences and bioinformatics. In this work, we applied several conventional and newly developed virtual screening …
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