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Showing result 11 - 15 of 80 essays matching the above criteria.

  1. 11. Learning the shapes of protein pockets

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

    Author : Alejandro Corrochano; Yossra Gharbi; [2022-10-14]
    Keywords : Protein; cavity; ligand-binding; 3D-equivariance; shape; latent space; e3nn; Fpocket; sc-PDB;

    Abstract : The comparison of protein pockets plays an important role in drug discovery. Through the identification of binding sites with similar structures, we can assist in finding hits and characterizing the function of proteins. Traditionally, the geometry of cavities has been described with scalar features, which are not fully representative of the shape. READ MORE

  3. 12. 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

  4. 13. Developing and validating assay-ready HEK-Blue CD40L cells : For a more flexible and faster screening of Affibody® molecules

    University essay from Uppsala universitet/Institutionen för farmaceutisk biovetenskap

    Author : Erika Könberg; [2022]
    Keywords : cell biology; assay-ready cells; HEK-Blue cells;

    Abstract : Cell assay that evaluates a biologics’ potency and efficacy is an important part in the discovery and development of drug candidates. However, it requires regular maintenance of cell cultures, and the cell assays can only be performed when the cells have reached 70-80% confluency. READ MORE

  5. 14. Drug Design of β-Lactamase Inhibitors of the DBO-scaffold against OXA-48 : A Molecular Dynamics Study of Ligand Stability in the Michaelis Complex

    University essay from Uppsala universitet/Läkemedelsdesign och läkemedelsutveckling

    Author : Linda Liljeholm; [2022]
    Keywords : OXA-48; β-lactamase; DBO inhibitors; diazabicyclooctane; avibactam; relebactam; β-lactamase inhibitor; BLI; molecular dynamics; LIE; Linear Interaction Energy; antibiotic resistance; drug design;

    Abstract : The emergence of β-lactamase-mediated antibiotic resistance is one of the biggest threats in modern times. Combined with the discovery void of new forms of antibiotics, this sets the course toward a future where the efficacy of present-day health care will be jeopardized. READ MORE

  6. 15. 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