Sökning: "cheminformatics"

Visar resultat 1 - 5 av 7 avhandlingar innehållade ordet cheminformatics.

  1. 1. 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

  3. 2. Intelligent data acquisition for drug design through combinatorial library design

    Författare :Simon Johansson; Chalmers tekniska högskola; []
    Nyckelord :HUMANIORA; HUMANITIES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; determinantal point processes; generative models; machine learning; drug discovery; active learning; Cheminformatics;

    Sammanfattning : A problem that occurs in machine learning methods for drug discovery is a need for standardized data. Methods and interest exist for producing new data but due to material and budget constraints it is desirable that each iteration of producing data is as efficient as possible. 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. Sampling from molecular unnormalized distributions with Deep Generative Models

    Författare :Juan Viguera Diez; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; machine learning; Cheminformatics; conformational sampling; generative models; drug discovery; Boltzmann generators;

    Sammanfattning : This thesis investigates how Deep Generative Models (DGMs) can address important drug discovery problems involving sampling from unnormalized distributions. It consists of two papers focusing on this challenge’s aspects: molecular design and conformational sampling. LÄS MER

  7. 5. 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