Sökning: "molecular descriptors"

Visar resultat 1 - 5 av 29 avhandlingar innehållade orden molecular descriptors.

  1. 1. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

    Författare :Gupta Udatha; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Sammanfattning : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. LÄS MER

  3. 2. Computational and Experimental Models for the Prediction of Intestinal Drug Solubility and Absorption

    Författare :Christel A. S. Bergström; Per Artursson; Han van de Waterbeemd; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutics; aqueous drug solubility; melting point; intestinal drug permeability; pH-dependent solubility; multivariate data analysis; molecular descriptors; molecular surface area; in silico modeling; drug absorption; Galenisk farmaci; Pharmaceutics; Galenisk farmaci;

    Sammanfattning : New effective experimental techniques in medicinal chemistry and pharmacology have resulted in a vast increase in the number of pharmacologically interesting compounds. However, the number of new drugs undergoing clinical trial has not augmented at the same pace, which in part has been attributed to poor absorption of the compounds. LÄS MER

  4. 3. Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions

    Författare :David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Molecular docking; chemometrics; multivariate analysis; principal component analysis; PCA; design of experiments; DoE; partial least-square projections to latent structures; PLS; scoring functions; ligand-binding cavity; major histocompatibility complex; MHC; glycopeptide; T-cell.; Pharmaceutical chemistry; Läkemedelskemi; datorlingvistik; computational linguistics;

    Sammanfattning : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. LÄS MER

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

    Författare :Mia Stenberg; Patrik Andersson; Miriam Jacobs; Umeå universitet; []
    Nyckelord :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 ;

    Sammanfattning : 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. LÄS MER

  7. 5. Computational methods for analyzing dioxin-like compounds and identifying potential aryl hydrocarbon receptor ligands : multivariate studies based on human and rodent in vitro data

    Författare :Malin Larsson; Patrik Andersson; Anna Linusson; Mats Tysklind; Scott Boyer; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; dioxin-like compounds; multivariate analysis; toxic equivalency factor; quantitative structure-activity relationship; descriptors; virtual screening; in vitro; species variation; aryl hydrocarbon receptor;

    Sammanfattning : Polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs) and polychlorinated biphenyls (PCBs) are omnipresent and persistent environmental pollutants. In particular, 29 congeners are of special concern, and these are usually referred to as dioxin-like compounds (DLCs). LÄS MER