Essays about: "Molecular descriptors"

Showing result 1 - 5 of 9 essays containing the words Molecular descriptors.

  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

  3. 2. Sublimation temperature prediction of OLED materials : using machine learning

    University essay from Uppsala universitet/Analys och partiella differentialekvationer

    Author : Niklas Norinder; [2023]
    Keywords : Semiconductors; OLED; machine learning; vapor deposition; sublimation; molecular property prediction; regression; ensemble learning; deep learning;

    Abstract : Organic light-emitting diodes (OLED) are and have been the future of display technology for a minute. Looking back, display technology has moved from cathode-ray tube displays (CRTs) to liquid crystal displays (LCDs). Whereas CRT displays were clunky and had quite high powerconsumption, LCDs were thinner, lighter and consumed less energy. 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. Comparison of Support Vector Machines and Deep Learning For QSAR with Conformal Prediction

    University essay from Uppsala universitet/Institutionen för farmaceutisk biovetenskap

    Author : Maria Deligianni; [2022]
    Keywords : support vector machines; machine learning; qsar; conformal prediction; deep learning;

    Abstract : Quantitative Structure Activity Relationship (QSAR) is a very useful computa-tional method which has facilitated great progress in drug development [1]. Thismethod can be used to predict a molecule’s activity against a certain target justby comparing its structural characteristics (i.e. READ MORE

  6. 5. Quantum Chemical Modelling for Predicting Mutagenicity

    University essay from KTH/Tillämpad fysikalisk kemi

    Author : Katarina Petrovic; [2021]
    Keywords : in silico; mutagenicity; Mutagen-X; LUMO; Ames test; in silico; mutagenicitet; Mutagen-X; LUMO; Ames test;

    Abstract : Mutageniciteten för olika ämnen bestäms vanligtvis med hjälp av konventionella in vivo och in vitro metoder. Att övergå till in silico metoder vore både etiskt och miljö- mässigt gynnsamt. Flera olika parametrar kan användas för att förutse mutagenicitet. READ MORE