Search for dissertations about: "QSAR"

Showing result 1 - 5 of 44 swedish dissertations containing the word QSAR.

  2. 1. A multivariate approach to QSAR

    Author : Sven Hellberg; Umeå universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; QSAR; beta-adrenergic agents; haloalkanes; halogenated anesthetics; peptides; fractional factorial design; multivariate data analysis; principal components PC ; partial least squares PLS ;

    Abstract : Quantitative structure-activity relationships (OSAR) constitute empirical analogy models connecting chemical structure and biological activity. The analogy approach to QSAR assume that the factors important in the biological system also are contained in chemical model systems.The development of a QSAR can be divided into subproblems:1. READ MORE

  4. 2. Improving Drug Discovery Decision Making using Machine Learning and Graph Theory in QSAR Modeling

    Author : Ernst Ahlberg Helgee; Göteborgs universitet; Göteborgs universitet; Gothenburg University; []
    Keywords : machine-learning; QSAR; descriptor importance; local and global models; method of manufactured solutions; automated compound optimization; drug design;

    Abstract : During the last decade non-linear machine-learning methods have gained popularity among QSAR modelers. The machine-learning algorithms generate highly accurate models at a cost of increased model complexity where simple interpretations, valid in the entire model domain, are rare. READ MORE

  5. 3. 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 : NATURAL SCIENCES; NATURVETENSKAP; 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

  6. 4. Synthesis, Pharmacological Characterization and QSAR Modelling of 4-Phenylpiperidines and 4-Phenylpiperazines Effects on the dopaminergic neurotransmission in vivo

    Author : Fredrik Pettersson; Göteborgs universitet; Göteborgs universitet; Gothenburg University; []
    Keywords : dopamine; D2; monoamine oxidase; DOPAC; in vivo; QSAR; dopaminergic stabilizer;

    Abstract : The endogenous neurotransmitter dopamine (DA) is involved in several functions that are controlled from the central nervous system (CNS), for example behaviour, memory, cognition and reward. A disturbed dopaminergic neurotransmission may lead to many severe conditions, such as schizophrenia, attention deficit hyperactivity disorder (ADHD) or Parkinson's disease (PD). READ MORE

  7. 5. A strategy for ranking environmentally occuring chemicals

    Author : Lennart Eriksson; Umeå universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; QSAR; hazard ranking; statistical design; multivariate modelling; halogenated aliphatics; PCA; PLS;

    Abstract : A systematic methodology for quantitative structure-activity relationship (QSAR) development in environmental toxicology is provided. The methodology is summarized in a strategy with six sequential steps. READ MORE