Essays about: "Kinga Jenei"

Found 1 essay containing the words Kinga Jenei.

  1. 1. Machine learning for molecular property prediction and drug safety

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

    Author : Kinga Jenei; [2023-10-23]
    Keywords : Molecular property prediction; Acid dissociation constant; pKa; Machine learning; Graph Neural Networks; Molecular descriptors; Drug Discovery;

    Abstract : Utilizing machine learning methods for the prediction of acid dissociation (pKa ) values of compounds holds great significance, as pKa is an important parameter, optimized frequently in drug discovery. Accurate prediction of pKa values could potentially provide valuable insights on other molecular properties and thereby support compound design. READ MORE