Sökning: "Docking"
Visar resultat 1 - 5 av 153 avhandlingar innehållade ordet Docking.
1. Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions
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
2. Computational Modeling of Macrocycles and Structure-Based Design of Novel Antibacterial Compounds
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
3. Structure-Based Virtual Screening : New Methods and Applications in Infectious Diseases
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
4. Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 Protease
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
5. Computational Studies of Macrocycles and Molecular Modeling of Hepatitis C Virus NS3 Protease Inhibitors
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