Sökning: "docking."

Visar resultat 1 - 5 av 153 avhandlingar innehållade ordet docking..

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

   Författare :David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
   Nyckelord :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.; Pharmaceutical chemistry; Läkemedelskemi; datorlingvistik; computational linguistics;

   Sammanfattning : 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. LÄS MER

3. 2. Computational Modeling of Macrocycles and Structure-Based Design of Novel Antibacterial Compounds

   Författare :Gustav Olanders; Anders Karlén; Peter Brandt; Christian Sköld; Dan Sindhikara; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; macrocycles; docking; conformational sampling; conformational prefer-ences; antibiotics;

   Sammanfattning : The integration of computational methods into the drug discovery process provides valuable tools to help advance new and improved drugs into the clinic. As medicinal chemists explore novel targets and new areas of chemical space, our computational toolkit must also evolve. LÄS MER

4. 3. Structure-Based Virtual Screening : New Methods and Applications in Infectious Diseases

   Författare :Micael Jacobsson; Anders Karlén; Mats Kihlén; Antti Poso; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; : drug discovery; docking; scoring; virtual screening; malaria; tuberculosis; Pharmaceutical chemistry; Läkemedelskemi;

   Sammanfattning : 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. LÄS MER

5. 4. Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 Protease

   Författare :Shane Peterson; Anders Karlén; Anja Sandström; Ulf Norinder; Uppsala universitet; []
   Nyckelord :Pharmaceutical chemistry; CoMFA; 3D-QSAR; model validation; Docking; SAR; hepatitis C virus; HCV; NS3 protease inhibitor; Farmaceutisk kemi;

   Sammanfattning : 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. LÄS MER

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

   Författare :Hiba Alogheli; Anders Karlén; Anja Sandström; Peter Brandt; Leif Eriksson; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Drug discovery; HCV NS3 protease; macrocycles; conformational analysis; docking.; Medicinal Chemistry; Läkemedelskemi;

   Sammanfattning : 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. LÄS MER