Search for dissertations about: "structure-based drug discovery"

Showing result 1 - 5 of 23 swedish dissertations containing the words structure-based drug discovery.

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

   Author : Micael Jacobsson; Anders Karlén; Mats Kihlén; Antti Poso; Uppsala universitet; []
   Keywords : 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

4. 2. 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

5. 3. Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors : Design of Allosteric and Dual-Target Modulators

   Author : Stefanie Kampen; Jens Carlsson; Peter Kolb; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptors; Polypharmacology; Molecular Docking; Structure-based Drug Design; Parkinson’s Disease; Virtual Screening; Allosteric Modulators; Bioinformatics; Bioinformatik;

   Abstract : G protein-coupled receptors (GPCRs) are integral membrane proteins responsible for signal transduction of extracellular stimuli into the cell. Because of their widespread distribution throughout the human body and important roles in physiological processes, GPCRs are prominent drug targets and approximately 34% of all approved drugs interact with members of this superfamily. READ MORE

6. 4. Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase

   Author : Lotta Berg; Anna Linusson; Fredrik Ekström; Joel L. Sussman; Umeå universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; acetylcholinesterase; drug discovery; density functional theory; hydrogen bond; nerve-agent antidote; non-covalent interaction; protein-ligand complex; structure-based design; thermodynamics; X-ray crystallography; datorlingvistik; computational linguistics;

   Abstract : The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. READ MORE

7. 5. Application and Development of Computational Methods for Structure-based Drug Discovery

   Author : Ashok Krishna Chaitanya Koppisetty; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Researchers involved in drug discovery need tools to support their decisions regarding which of many available chemical entities could be developed into potent drug candidates. The qualitative and quantitative results from computational docking methods constitute the basis for structure-based rational design of inhibitors in the early stages of drug discovery. READ MORE