Search for dissertations about: "thesis in computer aided drug design"

Showing result 1 - 5 of 8 swedish dissertations containing the words thesis in computer aided drug design.

  2. 1. Computational Modelling in Drug Discovery : Application of Structure-Based Drug Design, Conformal Prediction and Evaluation of Virtual Screening

    Author : Martin Lindh; Anders Karlén; Antti Poso; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; drug discovery; docking; virtual screening; tuberculosis; conformal prediction;

    Abstract : Structure-based drug design and virtual screening are areas of computational medicinal chemistry that use 3D models of target proteins. It is important to develop better methods in this field with the aim of increasing the speed and quality of early stage drug discovery. READ MORE

  4. 2. Computer-Assisted Carbohydrate Structural Studies and Drug Discovery

    Author : Magnus Lundborg; Göran Widmalm; Hans-Christian Siebert; Stockholms universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE

  5. 3. Computer-aided drug design approaches in developing anti-cancer inhibitors

    Author : Chunxia Gao; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry;

    Abstract : The thesis entitled “computer-aided drug design approaches in developing anti-cancer drug” is divided into a total of six chapters. In the first chapter, an overview of drug discovery and development are introduced. READ MORE

  6. 4. Computational prediction of receptor-ligand binding affinity in drug discovery

    Author : John Marelius; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE

  7. 5. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    Author : Martin Olsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Abstract : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. READ MORE