Sökning: "QSAR"

Visar resultat 6 - 10 av 47 avhandlingar innehållade ordet QSAR.

1. 6. A step forward in using QSARs for regulatory hazard and exposure assessment of chemicals

   Författare :Aleksandra Rybacka; Patrik Andersson; Christina Rudén; Anna Linusson; Uko Maran; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; QSAR; in silico; non-testing tools; risk assessment; exposure assessment; hazard assessment; carcinogenicity; mutagenicity; reproductive toxicity; endocrine disruption; estrogen; androgen; transthyretin; sorption; Environmental Science; miljövetenskap; Computer Science; datalogi; Toxicology; toxikologi; Statistics; statistik;

   Sammanfattning : According to the REACH regulation chemicals produced or imported to the European Union need to be assessed to manage the risk of potential hazard to human health and the environment. An increasing number of chemicals in commerce prompts the need for utilizing faster and cheaper alternative methods for this assessment, such as quantitative structure-activity or property relationships (QSARs or QSPRs). LÄS MER

3. 7. Ligand-based Methods for Data Management and Modelling

   Författare :Jonathan Alvarsson; Jarl E. S. Wikberg; Ola Spjuth; Claes Andersson; Martin Eklund; John P. Overington; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; QSAR; ligand-based drug discovery; bioclipse; information system; cheminformatics; bioinformatics; Farmaceutisk farmakologi; Pharmaceutical Pharmacology; Bioinformatik; Bioinformatics;

   Sammanfattning : Drug discovery is a complicated and expensive process in the billion dollar range. One way of making the drug development process more efficient is better information handling, modelling and visualisation. The majority of todays drugs are small molecules, which interact with drug targets to cause an effect. LÄS MER

4. 8. Confidence Predictions in Pharmaceutical Sciences

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

   Sammanfattning : 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. LÄS MER

5. 9. Development of Proteochemometrics—A New Approach for Analysis of Protein-Ligand Interactions

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

   Sammanfattning : 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. LÄS MER

7. 10. Development of in silico methods to aid chemical risk assessment : focusing on kinetic interactions in mixtures

   Författare :Elena Golosovskaia; Patrik L. Andersson; Stefan Örn; Patrik Rydén; Ester Papa; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; QSAR; physiologically based kinetic; PBK; zebrafish; ADME; mixture; bisphenols; PFAS; toxicokinetics; environmental science; miljövetenskap; Toxicology; toxikologi;

   Sammanfattning : The environment and biota are constantly exposed to numerous chemicals through contaminated food, soil, water, and air. These chemicals can be taken up and distributed to reach sensitive tissues where they may cause various effects. Many of these chemicals lack data on their environmental and human health effects. LÄS MER