Sökning: "Chemoinformatics"

Hittade 5 avhandlingar innehållade ordet Chemoinformatics.

  1. 1. Chemoinformetics for green chemistry

    Författare :Tao Liu; Tomas Öberg; Ian Nicholls; Bert van Bavel; Linnéuniversitetet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; QSPR; PLS; Chemometrics; Chemoinformatics; Environmental chemistry; Miljökemi; Environmental Chemistry; Miljökemi;

    Sammanfattning : This thesis focuses on the development of quantitative structure-activity relationship (QSPR) models for physicochemical properties, e.g., vapor pressure and partitioning coefficients. Such models can be used to estimate environmental distribution and transformation of the pollutants or to characterize solvents properties. LÄS MER

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

    Författare :Aleksejs Kontijevskis; Jarl Wikberg; Jan Komorowski; Robert Glen; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  4. 3. Bioclipse : Integration of Data and Software in the Life Sciences

    Författare :Ola Spjuth; Jarl Wikberg; Mark Wilkinsson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Bioclipse; integration; life sciences; bioinformatics; cheminformatics; chemoinformatics; eclipse; rich client; xmpp; qsar-ml; web service; standard; ontology; Bioinformatics; Bioinformatik;

    Sammanfattning : New high throughput experimental techniques have turned the life sciences into a data-intensive field. Scientists are faced with new types of problems, such as managing voluminous sources of information, integrating heterogeneous data, and applying the proper analysis algorithms; all to end up with reliable conclusions. LÄS MER

  5. 4. Representation of Molecules and Molecular Systems in Data Analysis and Modeling

    Författare :Egon Willighagen; Lutgarde Buydens; Peter Murray-Rust; Radboud University Nijmegen; []
    Nyckelord :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;

    Sammanfattning : .... LÄS MER

  7. 5. Learning with Geometric Embeddings of Graphs

    Författare :Fredrik Johansson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Graphs are natural representations of problems and data in many fields. For example, in computational biology, interaction networks model the functional relationships between genes in living organisms; in the social sciences, graphs are used to represent friendships and business relations among people; in chemoinformatics, graphs represent atoms and molecular bonds. LÄS MER