Sökning: "Wesley Schaal"

Hittade 2 avhandlingar innehållade orden Wesley Schaal.

  1. 1. Computational Studies of HIV-1 Protease Inhibitors

    Författare :Wesley Schaal; Garland Marshall; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; HIV Protease; 3D-QSAR; CoMFA; Molecular Modelling; Force Field Parameterization; Quantum Mechanics; DFT; Enzyme Kinetics; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Organic Pharmaceutical Chemistry; Organisk farmaceutisk kemi;

    Sammanfattning : Human Immunodeficiency Virus (HIV) is the causative agent of the pandemic disease Acquired Immune Deficiency Syndrome (AIDS). HIV acts to disrupt the immune system which makes the body susceptible to opportunistic infections. Untreated, AIDS is generally fatal. LÄS MER

  3. 2. 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