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 113 for “"Molecular Docking"”.
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Improving Posing and Ranking of Molecular Docking
Molecular docking is a computational tool commonly applied in drug discovery projects and fundamental biological studies of protein-ligand interactions. Traditionally, molecular docking is used to address one of three following questions: (i) given a ligand molecule and a protein receptor, predict …
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Enhancing Molecular Docking with Deep Q-Networks
… correspondientes. Por este motivo, simulaciones moleculares por computador, conocidas como Virtual Screening (VS) (o Cribado Virtual), se utilizan a menudo para predecir los candidatos a fármacos durante las primeras etapas de su desarrollo. Uno de los métodos más utilizados en el VS es el …
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Molecular Docking With Haptic Guidance and Path Planning
Molecular docking drives many important biological processes including immune system recognition and cellular signalling. Molecular docking occurs when molecules interact and form complexes. Predicting how specific molecules dock with each other using computational methods has several applications …
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Drug Repurposing for COVID-19 Using Molecular Docking Tools
… of success. In this study, we compare the molecular docking results of FDA-approved drugs from the ZINC database against the molecules with positive experimental results. AutoDock Vina was used to dock the molecules against the SARS-CoV-2 spike receptor bound to the ACE2 receptor (6M0J). …
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Conceptual Framework and Methodology for Analysing Previous Molecular Docking Results
… on in-silico computational simulations such as molecular docking. Molecular docking models biochemical interactions to predict where and how two molecules would bind. The results of large-scale molecular docking simulations can provide valuable insight into the relationship between two …
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Computational Molecular Docking Models and Design of Diarylpentanoids for the Androgen Receptor
… of the AR. Therefore, the AR is a prominent molecular target in the clinical management of prostate cancer. However, all therapeutic modalities targeting the AR, including androgen ablation therapy and AR block suffer from transient efficacy and invariably lead towards resistance and more …
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INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… using ligand-based approaches alone. Then, docking and molecular dynamic simulations were carried out using the bonded model within the MCPB.py approach, to efficiently parametrize the porphyrin ring. Then classification models were built using both ligand and structure-based information, …
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Automated Ligand Design in Simulated Molecular Docking - Optimising ligand binding affinity through the application of deep Q-learning to docking simulations
… state-of-the-art deep reinforcement learning molecular modification algorithms and, through the integration of molecular docking simulations, apply them to automatically design novel antagonists for the adenosine triphosphate binding site of Plasmodium falciparum phosphatidylinositol 4-kinase, …
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Molecular docking and geographical information systems as tools to assess the potential impact of veterinary medicines on non-target organisms and the environment
… of 82.6% compared with 22.6% of CA. In silico molecular docking was carried out to predict the chronic effects of 15 VMs (including the five used as sea lice control). Molecular docking has been proposed as an alternative screening method for the chronic effects of large animal treatments on …
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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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Environmental risk assessment and human pharmaceuticals: limitations and future improvements
… the ten selected pharmaceuticals was undertaken. Molecular docking experiments on two pharmaceuticals, diclofenac and ibuprofen were carried out for human drug target homologues in Daphnia pulex, (water flea) Oncorhynchus mykiss (rainbow trout), Salmo salar (Atlantic salmon) and Danio rerio (zebra …
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Biospeciation, Interaction with Biomolecules and Mechanism of Action of Potential Cu and V Drugs
… quantum-mechanical (QM) calculations, and molecular docking. These studies identified specific binding sites, competition between ancillary ligands and protein residues, and stabilization of coordination motifs within the protein environment. Complementary investigations addressed their …
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Development of oxygenase biocatalysts for the production of synthetically useful cis-diol compounds
… useful tricyclic cis-dihydrodiol metabolites. Molecular docking showed His311 and Gln215 as primary interaction partners for the orientation of phenols within the active site. Hydrogen bonding between the phenolic OH group and the side chain of Gln215 was highlighted as a possible reason for …
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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
… 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 large chemical libraries. By …
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Estudos de modelagem molecular da piperina e CYP3A4 : a influência na biodisponibilidade de fármacos
… as spice and in popular medicine. We present a molecular docking study supporting experimental data about the enhance in bioavailability of propranolol, theophylline, phenytoin, nevirapine, rifampicin, nimesulide, pyrazinamide , carbamazepine, and spartein in the presence of piperine. The …
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Insights into the Substrate Binding Specificity of Quorum-Quenching Acylase PVDQ
… study was carried out combining multiple molecular docking methods, molecular dynamics (MD) simulations, residue interaction network analysis, and binding free energy calculations. The main findings are: firstly, results from pKa predictions support the observation that the pKa of the …
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Identifying a Target Protein and Ligands for Autoimmune Disorders
… was reconstructed through multiple protein docking techniques. The heteroprotein complex was profiled using 3D macromolecular visualization software and binding cavities within HIF-1 were calculated. Molecular docking simulations were run on the binding cavities of HIF-1in complex with …
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Verificação da hipótese auto-imune da esquizofrenia com técnicas e aportamento molecular
… of the reactions are evaluated by means of molecular docking computational techniques.
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Investigation of Interaction between heat shock protein 70.14 (Hsp 70.14) and RBBP6 RING finger domain
… that modelled structures were of good quality. Molecular docking studies show a strong interaction between the two proteins with a high binding score (KD) of 16038. The recombinant proteins were successfully expressed in BL21 cells and subsequently purified iv using GSH-agarose and on …
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Computational modeling-based discovery of novel classes of anti-inflammatory drugs that target lanthionine synthetase C-like protein 2
… expressed throughout the body. LANCL2 is the molecular target of abscisic acid (ABA), a compound with insulin-sensitizing and immune modulatory actions. LANCL2 is required for membrane binding and signaling of ABA in immune cells. Direct binding of ABA to LANCL2 was predicted in silico using …
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