Search for dissertations about: "virtual screening"

Showing result 1 - 5 of 33 swedish dissertations containing the words virtual screening.

  1. 1. Structure-Based Virtual Screening : New Methods and Applications in Infectious Diseases

    Author : Micael Jacobsson; Anders Karlén; Mats Kihlén; Antti Poso; Uppsala universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; : drug discovery; docking; scoring; virtual screening; malaria; tuberculosis; Pharmaceutical chemistry; Läkemedelskemi;

    Abstract : A drug discovery project typically starts with a pharmacological hypothesis: that the modulation of a specific molecular biological mechanism would be beneficial in the treatment of the targeted disease. In a small-molecule project, the next step is to identify hits, i.e. molecules that can effect this modulation. READ MORE

  2. 2. Computational Methods in Medicinal Chemistry : Mechanistic Investigations and Virtual Screening Development

    Author : Fredrik Svensson; Christian Sköld; Anders Karlén; Anna Linusson; Uppsala universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; MEDICAL AND HEALTH SCIENCES; DFT; IRAP; Virtual Screening; Catalysis; Palladium; Medicinal Chemistry; Läkemedelskemi;

    Abstract : Computational methods have become an integral part of drug development and can help bring new and better drugs to the market faster. The process of predicting the biological activity of large compound collections is known as virtual screening, and has been instrumental in the development of several drugs today in the market. READ MORE

  3. 3. 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 : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; 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. 4. Virtual Reality for Enriched Rehabilitation of Stroke Patients with Spatial Neglect : Diagnostics and the Rehabilitation Effect on Spatial Attention and Neuronal Activity

    Author : Helena Fordell; Jan Malm; Anders Eklund; Hanne Krarup Christensen; Umeå universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Stroke; spatial neglect; rehabilitation; virtual reality; enriched environment; fMRI;

    Abstract : Background: Approximately a third of all stroke patients develop spatial neglect, a debilitating symptom associated with poor outcome. Spatial neglect is clinically defined as a deficit in processing and responding to stimuli presented on the contralesional side of the body, or the space surrounding that side of the body. READ MORE

  5. 5. Dynamic Sulfur Chemistry : Screening, Evaluation and Catalysis

    Author : Rémi Caraballo; Olof Ramström; Nicolas Giuseppone; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; Dynamic combinatorial chemistry; dynamic sulfur chemistry; thioglycoside; mutarotation; disulfide metathesis; hemithioacetal formation; 1H STD-NMR; inhibition; phosphine; Concanavalin A; beta-galactosidase; dynamic drug discovery.; Chemistry; Kemi; Organic chemistry; Organisk kemi; Bioorganic chemistry; Bioorganisk kemi;

    Abstract : This thesis deals with the design, formation and evaluation of dynamic systems constructed by means of sulfur-containing reversible reactions, in organic and aqueous media and under mild conditions. In a first part, the synthesis of thioglycoside derivatives, constituting the biologically relevant starting components of the dynamic systems, is described. READ MORE