Sökning: "virtual screening"

Visar resultat 16 - 20 av 37 avhandlingar innehållade orden virtual screening.

  1. 16. Computer-Assisted Carbohydrate Structural Studies and Drug Discovery

    Författare :Magnus Lundborg; Göran Widmalm; Hans-Christian Siebert; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; molecular docking; molecular dynamics simulation; fragment-based virtual screening; NMR spectroscopy; computer-aided drug design; computer-aided structure elucidation; glycosyltransferases; Escherichia coli; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. LÄS MER

  3. 17. Development and Application of Molecular Modeling Methods for Structure-Based Drug Discovery

    Författare :Axel Rudling; Jens Carlsson; Phillip Biggin; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Biochemistry towards Bioinformatics; biokemi med inriktning mot bioinformatik;

    Sammanfattning : Molecular modeling is increasingly being integrated into the drug discovery process. Although computational methods are already an essential part of the process today, these techniques have vast potential to evolve and refine drug design in the future. LÄS MER

  4. 18. Modeling and exploring human IRE1 as a strategy to design novel inhibitors: a computational approach

    Författare :Antonio Carlesso; Göteborgs universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; ER stress; unfolded protein response; cancer; inflammation; neurodegeneration; therapeutic targets; molecular docking; molecular dynamics;

    Sammanfattning : Inositol Requiring Enzyme 1 (IRE1) is a bifunctional serine/threonine kinase and endoribonuclease that is the major mediator of the Unfolded Protein Response (UPR) during endoplasmic reticulum (ER) stress. The association of IRE1 dysregulation with a wide range of human diseases, stimulated research towards the discovery of small organic molecules able to modulate IRE1 signalling, and to potentially be used as novel therapeutics. LÄS MER

  5. 19. Anti-Virulence Strategy Targeting Sortase A, A Structural Investigation of the Sortase A Enzyme, and the Identification, Synthesis, and Evaluation of Sortase A Inhibitors

    Författare :Ivana Uzelac; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Kemi;

    Sammanfattning : The emergence of multi-resistant bacteria and their continuous spread is one of the greatest challenges when treating bacterial infections. Increased understanding of bacterial pathogenesis has revealed new strategies for treating bacteria-mediated diseases. LÄS MER

  7. 20. Development and Application of Computational Methods in Antitubercular Drug Design : Identification of Novel Inhibitors of Ribonucleotide Reductase

    Författare :Daniel Muthas; Anders Karlén; Anders Hallberg; Johan Gottfries; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; Farmaceutisk kemi; Medicinal Chemistry; läkemedelskemi;

    Sammanfattning : Tuberculosis kills approximately 1.7 million people each year around the world making it one of the most lethal infectious diseases. This thesis concerns the development of two computational tools that can support the early stages of drug discovery, and their use in an anti-tubercular drug discovery program. LÄS MER