Search for dissertations about: "statistical molecular design"

Showing result 6 - 10 of 44 swedish dissertations containing the words statistical molecular design.

  2. 6. Statistical molecular design, QSAR modeling, and scaffold hopping – Development of type III secretion inhibitors in Gram negative bacteria

    Author : Markus Dahlgren; Mikael Elofsson; Bo Nordén; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Statistical molecular design; QSAR; synthesis; type III secretion; virulence; scaffold hopping; Bioorganic chemistry; Bioorganisk kemi; datorlingvistik; computational linguistics;

    Abstract : Type III secretion is a virulence system utilized by several clinically important Gram-negative pathogens. Computational methods have been used to develop two classes of type III secretion inhibitors, the salicylidene acylhydrazides and the acetylated salicylanilides. READ MORE

  4. 7. In silico tools in risk assessment : of industrial chemicals in general and non-dioxin-like PCBs in particular

    Author : Mia Stenberg; Patrik Andersson; Miriam Jacobs; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemometrics; industrial chemicals; in silico tools; molecular descriptors; non-dioxin-like PCBs; partial least-squares PLS ; principal component analysis PCA ; quantitative structure-activity relationship QSAR ; REACH; risk assessment RA ; statistical molecular design; structure-activity relationship SAR ;

    Abstract : Industrial chemicals in European Union produced or imported in volumes above 1 tonne annually, necessitate a registration within REACH. A common problem, concerning these chemicals, is deficient information and lack of data for assessing the hazards posed to human health and the environment. READ MORE

  5. 8. Antiadhesive agents targeting uropathogenic Escherichia coli : Multivariate studies of protein-protein and protein-carbohydrate interactions

    Author : Andreas Larsson; Jan Kihlberg; Fredrik Almqvist; Mats Larhed; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; Antibacterial; pili; antiadhesive agents; structure based design; statistical molecular design; 2-pyridone; amino acid derivative; galabiose; enaminone; SPR; ELISA; QSAR; Organisk kemi; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Abstract : This thesis describes studies directed towards development of novel antiadhesive agents, with particular emphasis on compounds that prevent attachment of bacteria to a host-cell. Three different proteins involved in the assembly or function of adhesive pili in uropathogenic Escherichia coli have been targeted either by rational structure based design or statistical molecular methods. READ MORE

  6. 9. Aspects of Optimisation of Separation of Drugs by Chemometrics

    Author : Valérie Harang; Douglas Westerlund; Sven P. Jacobsson; Bo Karlberg; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; optimisation; separation; chemometrics; high performance liquid chromatography; electrodriven techniques; microemulsion electrokinetic chromatography; statistical experimental design; molecular modelling; chiral separation; cellobiohydrolase; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi;

    Abstract : Statistical experimental designs have been used for method development and optimisation of separation. Two reversed phase HPLC methods were optimised. READ MORE

  7. 10. Electric Fields for Surface Design and Chemical Analysis

    Author : Christian Ulrich; Fredrik Björefors; Ingemar Lundström; Tautgirdas Ruzgas; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electric fields; Surface design; Chemical analysis; Bipolar electrodes; Impedance spectroscopy; Electrochemistry; Elektrokemi; Chemical physics; Kemisk fysik; Physical chemistry; Fysikalisk kemi; Surface and colloid chemistry; Yt- och kolloidkemi;

    Abstract : This thesis deals with the use of electric fields for evaluation and control of chemical systems. An electric field can result in the flow of charge across an interface between a metal and a solution, by means of chemical reactions. This interplay between electricity and chemistry, i.e. READ MORE