Sökning: "scaffold hopping"

Hittade 3 avhandlingar innehållade orden scaffold hopping.

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

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

    Sammanfattning : 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. LÄS MER

  3. 2. Natural Products as Leads for Pharmaceutically Active Compounds

    Författare :Pia Kahnberg; Centrum för analys och syntes; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; scaffold hopping; Catalyst; anxiety; benzodiazepine site; GABAA receptor; pharmacophore model; flavones; SAR; antifungal activity; Complex I; pterulone; Organic chemistry; Organisk kemi; Biochemical technology; Biokemisk teknik;

    Sammanfattning : In the search for new pharmaceutically active compounds, it is recognized that Nature produces structurally different compounds in a great variety. By having the compounds or extracts tested in defined systems, new drugs or more often leads (a compound that has an interesting but moderate activity) can be found. LÄS MER

  4. 3. Free energy calculations of G protein-coupled receptor modulation : New methods and applications

    Författare :Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptor; adenosine receptor; molecular dynamics; free energy perturbation; homology modeling; computer simulations; conformational selectivity; binding free energy.; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Sammanfattning : G protein-coupled receptors (GPCRs) are membrane proteins that transduce the signals of extracellular ligands, such as hormones, neurotransmitters and metabolites, through an intracellular response via G proteins. They are abundant in human physiology and approximately 34% of the marketed drugs target a GPCR. LÄS MER