Search for dissertations about: "computer-aided ligand design"

Found 5 swedish dissertations containing the words computer-aided ligand design.

  2. 1. Computer-aided drug design approaches in developing anti-cancer inhibitors

    Author : Chunxia Gao; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry;

    Abstract : The thesis entitled “computer-aided drug design approaches in developing anti-cancer drug” is divided into a total of six chapters. In the first chapter, an overview of drug discovery and development are introduced. READ MORE

  4. 2. Computational prediction of receptor-ligand binding affinity in drug discovery

    Author : John Marelius; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE

  5. 3. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    Author : Martin Olsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Abstract : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. READ MORE

  6. 4. Protein Interaction Studies with Low Molecular Weight Ligands : Applications for Drug Discovery, Basic Research and Diagnostic Tool Design

    Author : Tony Christopeit; U.Helena Danielson; Danièle Altschuh; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis, the interactions between different proteins and small ligands were characterized by surface plasmon resonance spectroscopy (SPR) and fluorescence resonance energy transfer (FRET) based assays.   For the C-reactive protein (CRP), a new type of artificial binder was identified which allows designing diagnostic assays superior to commonly used standard assays. READ MORE

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

    Author : Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE