Search for dissertations about: "docking"

Showing result 1 - 5 of 111 swedish dissertations containing the word docking.

  1. 1. Multivariate design of molecular docking experiments An investigation of protein-ligand interactions

    University dissertation from Umeå : Umeå universitet. Kemiska institutionen

    Author : David Andersson; Umeå universitet.; [2010]
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Molecular docking; chemometrics; multivariate analysis; principal component analysis; PCA; design of experiments; DoE; partial least-square projections to latent structures; PLS; scoring functions; ligand-binding cavity; major histocompatibility complex; MHC; glycopeptide; T-cell.; NATURAL SCIENCES Chemistry Organic chemistry Pharmaceutical chemistry; NATURVETENSKAP Kemi Organisk kemi Läkemedelskemi; läkemedelskemi; läkemedelskemi;

    Abstract : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. READ MORE

  2. 2. Structure-Based Virtual Screening New Methods and Applications in Infectious Diseases

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Micael Jacobsson; Uppsala universitet.; [2008]
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; : drug discovery; docking; scoring; virtual screening; malaria; tuberculosis; NATURAL SCIENCES Chemistry Organic chemistry Pharmaceutical chemistry; NATURVETENSKAP Kemi Organisk kemi Läkemedelskemi;

    Abstract : A drug discovery project typically starts with a pharmacological hypothesis: that the modulation of a specific molecular biological mechanism would be beneficial in the treatment of the targeted disease. In a small-molecule project, the next step is to identify hits, i.e. molecules that can effect this modulation. READ MORE

  3. 3. Improved CoMFA Modeling by Optimization of Settings Toward the Design of Inhibitors of the HCV NS3 Protease

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Shane Peterson; Uppsala universitet.; [2007]
    Keywords : Pharmaceutical chemistry; CoMFA; 3D-QSAR; model validation; Docking; SAR; hepatitis C virus; HCV; NS3 protease inhibitor; Farmaceutisk kemi;

    Abstract : The hepatitis C virus (HCV), with a global prevalence of roughly 2%, is among the most serious diseases today. Among the more promising HCV targets is the NS3 protease, for which several drug candidates have entered clinical trials. READ MORE

  4. 4. Computational Studies of Macrocycles and Molecular Modeling of Hepatitis C Virus NS3 Protease Inhibitors

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Hiba Alogheli; Uppsala universitet.; [2018]
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Drug discovery; HCV NS3 protease; macrocycles; conformational analysis; docking.; Medicinal Chemistry; Läkemedelskemi;

    Abstract : Computational tools are utilized in the drug discovery process to discover, design, and optimize new therapeutics. One important approach is structure-based drug design which relies on knowledge about the 3D structure of the biological target. READ MORE

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

    University dissertation from Umeå : Kemi

    Author : Anton Lindström; Umeå universitet.; [2008]
    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; NATURAL SCIENCES Chemistry Other chemistry; NATURVETENSKAP Kemi 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