Essays about: "Cheminformatics"

Found 5 essays containing the word Cheminformatics.

  1. 1. Pre-training Molecular Transformers Through Reaction Prediction

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

    Author : Johan Broberg; [2022]
    Keywords : Neural Networks; Transformers; Transfer Learning; Molecular Property Prediction; Reaction Prediction; Cheminformatics; Neurala nätverk; Transformers; Överförd inlärning; Prediktion av molekylers egenskaper; Reaktions prediktion; Keminformatik;

    Abstract : Molecular property prediction has the ability to improve many processes in molecular chemistry industry. One important application is the development of new drugs where molecular property prediction can decrease both the cost and time of finding new drugs. READ MORE

  3. 2. Multi-task regression QSAR/QSPR prediction utilizing text-based Transformer Neural Network and single-task using feature-based models

    University essay from Linköpings universitet/Statistik och maskininlärning

    Author : Spyridon Dimitriadis; [2021]
    Keywords : multi-task regression; QSAR; QSPR; deep learning; attention based models; transfer learning;

    Abstract : With the recent advantages of machine learning in cheminformatics, the drug discovery process has been accelerated; providing a high impact in the field of medicine and public health. Molecular property and activity prediction are key elements in the early stages of drug discovery by helping prioritize the experiments and reduce the experimental work. READ MORE

  4. 3. Metabolomics database resolver

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

    Author : Rajmund Csombordi; [2020]
    Keywords : metabolomics; metabolome compounds; metabolome substances; metabolome databases; pubchem; chebi; hmdb; lipidmaps; kegg compound;

    Abstract : Metabolomics is a rising field combining bioinformatics and cheminformatics together. A major component of research is having a reliable data source, which usually comes in the form of metabolomic databases. READ MORE

  5. 4. Collaborative Drug Discovery with Blockchain Technology

    University essay from Lunds universitet/Institutionen för elektro- och informationsteknik

    Author : Christoffer Olsson; [2020]
    Keywords : Blockchain Cheminformatics immaterial rights cryptography; Technology and Engineering;

    Abstract : The cost of developing and researching novel molecular compounds in the pharmaceutical industry is very high today. If an actor accidentally releases too much information about a novel molecule to the public the molecule becomes prior art, and as an effect, can not be patented. READ MORE

  6. 5. SWI-Prolog as a Semantic Web Tool for semantic querying in Bioclipse: Integration and performance benchmarking

    University essay from Institutionen för farmaceutisk biovetenskap

    Author : Samuel Lampa; [2010]
    Keywords : Semantic Web; Prolog; Bioclipse; RDF; SPARQL; NMR shift; Eclipse; Java;

    Abstract : The huge amounts of data produced in high-throughput techniques in the life sciences and the need for integration of heterogeneous data from disparate sources in new fields such as Systems Biology and translational drug development require better approaches to data integration. The semantic web is anticipated to provide solutions through new formats for knowledge representation and management. READ MORE