Search for dissertations about: "QSAR modeling"

Showing result 1 - 5 of 12 swedish dissertations containing the words QSAR modeling.

  2. 1. Environmental Modeling and Uncertainty

    Author : Muhammad Sarfraz Iqbal; Dik van de Meent; Linnéuniversitetet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; QSAR; multimedia fate modeling; uncertainty analysis; probability bounds analysis; fuzzy arithmetic; chemical safety assessment; REACH;

    Abstract : Environmental fate models are used to evaluate the fate and effects of chemicals for risk assessment. Fate models may be effective and low-cost substitutes for field measurements and are helpful to project future scenarios. READ MORE

  4. 2. Modelling of melanocortin receptors and their ligands

    Author : Peteris Prusis; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical biosciences; melanocortin; G-protein coupled receptor; modeling; three-dimensional; QSAR; chemometrics; Farmaceutisk biovetenskap; Biopharmacy; Biofarmaci; farmaceutisk farmakologi; Pharmaceutical Pharmacology;

    Abstract : Five subtypes of melanocortin receptors (MC1-MC5R) mediate a wide range of physiological actions, including control of skin tanning, inflammation and food intake. The natural ligands for these receptors are the melanocortins, which are linear peptides 11 to 39 amino acids long. READ MORE

  5. 3. Improving Drug Discovery Decision Making using Machine Learning and Graph Theory in QSAR Modeling

    Author : Ernst Ahlberg Helgee; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; 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

  6. 4. 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

  7. 5. Modeling the Interaction Space of Biological Macromolecules: A Proteochemometric Approach : Applications for Drug Discovery and Development

    Author : Aleksejs Kontijevskis; Jarl Wikberg; Jan Komorowski; Robert Glen; Uppsala universitet; []
    Keywords : Bioinformatics; proteochemometrics; bioinformatics; chemoinformatics; chemical space; QSAR; retroviral proteases; HIV-1; drug resistance; pharmacogenomics; cytochrome P450; GPCRs; melanocortin receptors; interactome; machine-learning; rough sets; Bioinformatik;

    Abstract : Molecular interactions lie at the heart of myriad biological processes. Knowledge of molecular recognition processes and the ability to model and predict interactions of any biological molecule to any chemical compound are the key for better understanding of cell functions and discovery of more efficacious medicines. READ MORE