Search for dissertations about: "QSAR modeling"

Showing result 6 - 10 of 12 swedish dissertations containing the words QSAR modeling.

  2. 6. Representation of Molecules and Molecular Systems in Data Analysis and Modeling

    Author : Egon Willighagen; Lutgarde Buydens; Peter Murray-Rust; Radboud University Nijmegen; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; cheminformatics; chemoinformatics; chemometrics; pls; som; crystallography; qsar; blue obelisk; Analytical chemistry; Analytisk kemi; Kemi; Chemistry; Kemi med inriktning mot analytisk kemi; Chemistry with specialization in Analytical Chemistry;

    Abstract : .... READ MORE

  4. 7. Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 Protease

    Author : Shane Peterson; Anders Karlén; Anja Sandström; Ulf Norinder; Uppsala universitet; []
    Keywords : Pharmaceutical chemistry; CoMFA; 3D-QSAR; model validation; Docking; SAR; hepatitis C virus; HCV; NS3 protease inhibitor; Farmaceutisk kemi;

    Abstract : The hepatitis C virus (HCV), with a global prevalence of roughly 2%, is among the most serious diseases today. Among the more promising HCV targets is the NS3 protease, for which several drug candidates have entered clinical trials. READ MORE

  5. 8. Improving alternatives assessment of plastic additives : exploring in silico tools to identify less hazardous flame retardants

    Author : Ziye Zheng; Patrik L. Andersson; Hans Peter Arp; Gregory Peters; Gerrit Schüürmann; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemical alternatives assessment; plastic additives; flame retardants; hazard; emission; in silico; modeling; quantitative structure-activity relationship QSAR ; multi-criteria decision analysis MCDA ; environmental science; miljövetenskap; organisk kemi; Organic Chemistry; ekotoxikologi; Ecotoxicology; Toxicology; toxikologi;

    Abstract : Alternatives assessment is applied for replacing hazardous chemicals with viable, safer substitutes. High quality experimental hazard data, however, are usually unavailable for this purpose, and obtaining in silico data is the only approach to fill in data gaps. READ MORE

  6. 9. Confidence Predictions in Pharmaceutical Sciences

    Author : Staffan Arvidsson McShane; Ola Spjuth; Wesley Schaal; Lars Carlsson; Ernst Ahlberg; Stefan Kramer; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; machine learning; QSAR; Conformal prediction; Venn-ABERS; Probabilistic machine learning; Machine learning; Maskininlärning; Farmaceutisk vetenskap; Pharmaceutical Science;

    Abstract : The main focus of this thesis has been on Quantitative Structure Activity Relationship (QSAR) modeling using methods producing valid measures of uncertainty. The goal of QSAR is to prospectively predict the outcome from assays, such as ADMET (Absorption, Distribution, Metabolism, Excretion), toxicity and on- and off-target interactions, for novel compounds. READ MORE

  7. 10. Development of Proteochemometrics—A New Approach for Analysis of Protein-Ligand Interactions

    Author : Maris Lapins; Jarl Wikberg; Johan Gottfries; Uppsala universitet; []
    Keywords : Pharmaceutical pharmacology; chemometrics; QSAR; G-protein coupled receptors; Melanocortin receptors; protein-ligand interactions; Farmaceutisk farmakologi;

    Abstract : A new approach to analysis of protein-ligand interactions, termed proteochemometrics, has been developed. Contrary to traditional quantitative structure-activity relationship (QSAR) methods that aim to correlate a description of ligands to their interactions with one particular target protein, proteochemometrics considers many targets simultaneously. READ MORE