Sökning: "partial least-squares projections to latent structures"

Visar resultat 1 - 5 av 9 avhandlingar innehållade orden partial least-squares projections to latent structures.

1. 1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

   Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

   Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER

3. 2. Novel variable influence on projection (VIP) methods in OPLS, O2PLS, and OnPLS models for single- and multi-block variable selection : VIPOPLS, VIPO2PLS, and MB-VIOP methods

   Författare :Beatriz Galindo-Prieto; Johan Trygg; Lennart Eriksson; Paul Geladi; Olav M. Kvalheim; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Variable influence on projection; VIP; MB-VIOP; orthogonal projections to latent structures; OPLS; O2PLS; OnPLS; variable selection; variable importance in multiblock regression; Computer Science; datalogi;

   Sammanfattning : Multivariate and multiblock data analysis involves useful methodologies for analyzing large data sets in chemistry, biology, psychology, economics, sensory science, and industrial processes; among these methodologies, partial least squares (PLS) and orthogonal projections to latent structures (OPLS®) have become popular. Due to the increasingly computerized instrumentation, a data set can consist of thousands of input variables which contain latent information valuable for research and industrial purposes. LÄS MER

4. 3. Multivariate data analysis applied to MRS and MRI studies of aging and spinal cord injury

   Författare :Johanna Öberg; Karolinska Institutet; Karolinska Institutet; []
   Nyckelord :;

   Sammanfattning : Magnetic resonance can be used for non-invasive studies of the body without the use of ionizing radiation. Magnetic resonance imaging and magnetic resonance spectroscopy have proven to be valuable utilities for research in life sciences. LÄS MER

5. 4. Prediction of wood species and pulp brightness from roundwood measurements

   Författare :David Nilsson; Ulf Edlund; Michael Sjöström; Olav Kvalheim; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Design of Experiments; ISO brightness; Multivariate Image Analysis; Multivariate Modelling; NIR spectroscopy; Norway spruce; PCA; PLS; Roundwood; Scots pine; Organic chemistry; Organisk kemi;

   Sammanfattning : This thesis presents a number of studies, where a multivariate approach was taken to construct models that predict wood species and thermo mechanical pulp brightness from roundwood of Norway spruce and Scots pine. The first and second studies produced multivariate prediction models for wood species from the bark of spruce and pine. LÄS MER

7. 5. Physico-chemical characteristics and quantitative structure-activity relationships of PCBs

   Författare :Patrik Andersson; Stephen Safe; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; polychlorinated biphenyls; PCBs; physico-chemical properties; statistical design; multivariate; PCA; PLS; biomagnification; BMF; bioassay; CYP1A; SAR; QSAR; REPs; risk assessment; Chemistry; Kemi; Chemistry; Kemi;

   Sammanfattning : The polychlorinated biphenyls (PCBs) comprise a group of 209 congeners varying in the number of chlorine atoms and substitution patterns. These compounds tend to be biomagnified in foodwebs and have been shown to induce an array of effects in exposed organisms. LÄS MER