Sökning: "Computational screening"

Visar resultat 1 - 5 av 82 avhandlingar innehållade orden Computational screening.

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

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

   Sammanfattning : 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. LÄS MER

3. 2. Computational methods for assessing chemical risk : focusing on toxicokinetic modelling in zebrafish (danio rerio)

   Författare :Ioana C. Chelcea; Patrik L. Andersson; Timo Hamers; Jessica Legradi; Stefan Örn; Carolina Vogs; Nynke Kramer; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; PBTK; Toxicokinetics; Endocrine disruptors; bisphenols; zebrafish; embryo; Toxicology; toxikologi;

   Sammanfattning : New chemicals are constantly produced and large data gaps exist on hazards of currently used industrial chemicals, stressing the need for rapid, ethically sound and cost-efficient hazard assessment methods. Traditional methods for effect assessment based on animal testing, do not meet these requirements and thus the toxicology field has been moving towards the development of new approach methodologies which include in vitro approaches but also computational methods. LÄS MER

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

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

   Sammanfattning : 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. LÄS MER

5. 4. Computational discovery of antibiotic resistance genes and their horizontal transfer

   Författare :David Lund; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; phylogenetic analysis; Antibiotic resistance; horizontal gene transfer; computational screening;

   Sammanfattning : Antibiotic resistance is increasing among clinical infections and represents one of the most serious threats to public health. Pathogens often become resistant by acquiring mobile antibiotic resistance genes (ARGs) via horizontal gene transfer (HGT). LÄS MER

7. 5. Parameter estimation in heterogeneous catalysis

   Författare :Jonas Sjöblom; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; microkinetic modelling; Jacobian; Parameter estimation; Latent Variable models; Design of experiments; heterogeneous catalysis; sensitivity analysis; Experimental design;

   Sammanfattning : The detailed modelling of heterogeneous catalytic systems is challenging due to the unknown nature of new catalytic materials as well as the often required transient nature of the resulting models. Thus, this thesis deals with the methodologies involved in the kinetic modelling of heterogeneous catalysis and in particular NOx reduction systems. LÄS MER