Search for dissertations about: "drug design sar"

Showing result 1 - 5 of 9 swedish dissertations containing the words drug design sar.

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

   Author : Shane Peterson; Anders Karlén; Anja Sandström; Ulf Norinder; Uppsala universitet; []
   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. 2. Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions

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

   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

5. 3. Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models

   Author : Christian Sköld; Anders Karlén; Anders Hallberg; Torbjörn Lundstedt; Tommy Liljefors; Uppsala universitet; []
   Keywords : Pharmaceutical chemistry; Angiotensin II; AT1; AT2; SAR; bioactive conformation; turn mimetic; peptidomimetic; DISCO; homology model; 3D-QSAR; CoMFA; Farmaceutisk kemi;

   Abstract : Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). READ MORE

6. 4. Design and synthesis of aspartyl protease inhibitors : Targeting HIV-1 and malaria plasmepsin I and II

   Author : Daniel Nöteberg; Charles Hedgecock; Uppsala universitet; []
   Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Medicine; medicin;

   Abstract : Aspartyl proteases can generally be inhibited by peptide mimics containing an uncleavable peptide bond isostere at the proposed cleavage site. One such peptide bond isostere is the hydroxyethylamine moiety, which in this thesis has successfully been incorporated in potential inhibitors of the HIV-1-protease as well as the malarial proteases plasmepsin I and II. READ MORE

7. 5. Ion channels in drug discovery : focus on biological assays

   Author : Kim Dekermendjian; Karolinska Institutet; Karolinska Institutet; []
   Keywords : Ion channels; GABAA receptor; sodium channels; TRPM8; drug discovery; high throughput screening assays; FLIPR; automated electrophysiology;

   Abstract : Ion channels are well characterised drug targets. However, the techniques used to study ion channel pharmacology have not been particularly applicable to modern drug discovery. READ MORE