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Showing result 1 - 5 of 23 essays matching the above criteria.

  1. 1. Accelerating a Molecular Docking Application by Leveraging Modern Heterogeneous Computing Systems

    University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Author : Gabin Schieffer; [2023]
    Keywords : Molecular docking; AutoDock; GPU; Tensor Core; Drug Discovery; Molekylär dockning; AutoDock; GPU; Tensor Core; Läkemedelsutveckling;

    Abstract : In drug development, molecular docking methods aim at characterizing the binding of a drug-like molecule to a protein. In a typical drug development process, a docking task is repeated millions of time, which makes optimization efforts essential. READ MORE

  3. 2. Panacea: Predicting anti-aging combinations from expression analysis

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

    Author : Ashwini Jatti; [2023]
    Keywords : aging; machine learning; drug combinations; rejuvenation; cellular reprogramming;

    Abstract : Identifying interventions, such as drugs, that can counteract the effects of aging is crucial due to the complex nature of the aging process, which involves multiple biological processes. By targeting these processes, interventions have the potential to promote healthy aging. READ MORE

  4. 3. Benchmarking Machine Learning Methods for Peptide Activity Predictions

    University essay from Göteborgs universitet/Institutionen för data- och informationsteknik

    Author : Boel Knutson; Lida Meskini Moudi; [2022-10-14]
    Keywords : Drug discovery; peptide; classification; molecular representation; Z-scales; pseudo amino acid composition; one-hot representation; random forests; support vector machines;

    Abstract : One of the main challenges in the drug discovery process is to find a suitable compound for further analysis. The compound must affect the target relevant for the specific disease, while at the same time have desired properties to make it a safe and efficient drug candidate. READ MORE

  5. 4. Assessing the Feasibility of Integrating Swedish Healthcare Data into Pharmaceutical Research and Development

    University essay from KTH/Skolan för kemi, bioteknologi och hälsa (CBH)

    Author : Minha Choi; [2022]
    Keywords : real-world data; real-world evidence; quality registry; new drug development; data feasibility;

    Abstract : Today, Real World Data (RWD) is a popular topic in many studies. In particular, it is anticipated to be a significant resource for addressing issues brought on by drug development costs, lengthy development times, and safety concerns. READ MORE

  6. 5. Generating molecular synthesis schemes : A deep learning approach to generate synthesizable molecules

    University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Author : Clarisse Descamps; [2021]
    Keywords : ;

    Abstract : One key challenge of drug discovery is the generation of molecules that can be synthesised in laboratories. This project studies a neural network architecture that generates reaction schemes by choosing initial reactants from a set of commercial compounds and determines the intermediate reactions until a final product is found. READ MORE