Sökning: "reaction yield prediction"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden reaction yield prediction.

  1. 1. Sequential Decision-Making for Drug Design: Towards closed-loop drug design

    Författare :Hampus Gummesson Svensson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; de novo drug design; multi-armed bandits; active learning; reinforcement learning; reaction yield prediction;

    Sammanfattning : Drug design is a process of trial and error to design molecules with a desired response toward a biological target, with the ultimate goal of finding a new medication. It is estimated to be up to 10^{60} molecules that are of potential interest as drugs, making it a difficult problem to find suitable molecules. LÄS MER

  3. 2. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER

  4. 3. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER

  5. 4. Biomass gasification in fluidized bed gasifiers : Modeling and simulation

    Författare :Guilnaz Mirmoshtaghi; Erik Dahlquist; Jan Brandin; Mälardalens högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Energy- and Environmental Engineering; energi- och miljöteknik;

    Sammanfattning : Using woody biomass as a resource for production of biofuel, heat and power through gasification has been studied for years. In order to reduce the cost of operating and to design the full-scale gasification plant developing a general model to be applicable for different ranges of input data with acceptable level of accuracy, is needed. LÄS MER

  7. 5. Multi-sightline neutron emission spectroscopy of D and T fusion plasmas at JET

    Författare :Arne Sahlberg; Jacob Eriksson; Sean Conroy; Göran Ericsson; Manuel Garcia-Muñoz; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; fusion; tokamak; neutron spectroscopy; fusion plasma diagnostics; data analysis; fast ion distribution; Fysik; Physics;

    Sammanfattning : An analysis of the neutron emission from a fusion plasma can be used to determine plasma properties and diagnose fusion performance. In this thesis, several analysis methods for neutron spectroscopy are presented and applied to data from the experimental fusion device JET. LÄS MER