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Showing 1 to 11 of 11 for “"3d-QSAR"”.
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3D-QSAR-Untersuchungen an antimalaria-aktiven Naphthylisochinolin-Alkaloiden
… wurde mit Hilfe des CoMSIA-Verfahrens ein QSAR(Qantitative Structure Activity Relationship)-Modell erstellt, das in der Lage ist antiplasmodiale Aktivitäten von Verbindungen aus der Substanzklasse der Naphthylisochinolin-Alkaloide vorherzusagen. Da die behandelten Strukturen ein sehr …
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Entwicklung, Validierung und Anwendung einer neuen translations- und rotationsinvarianten 3D-QSAR-Methodik
… die Entwicklung und Validierung der neuartigen 3D-QSAR Technik Mapping Property Distributions of Molecular Surfaces (MaP). Die Methode ist gegenüber Translation und Rotation invariant, d. h. eine Überlagerung der Moleküle, wie sie zum Beispiel für CoMFA nötig ist, entfällt. MaP basiert auf der …
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Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
… of cocaine abuse. As a first step in the 3D-QSAR modeling of the dopamine transporter (DAT)/serotonin transporter (SERT) selectivity of these compounds, conformational analysis of a piperazine and related piperidine analog of GBR12909 is performed. These analogs have eight rotatable bonds …
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Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors
… quantitative structure-activity relationship (3D-QSAR) analysis, pharmacophore modeling, and Support Vector Machine (SVM) mining. An initial experimental screening of 82,861 compounds (HTS1) yielded hits with activity ranging from 0.49 - 17.5 µM against Rtt109. The molecular dynamics simulation …
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Developing New Chemotherapeutic Agents Against Bone Resorption and Parasitic Diseases Through Computer -Aided Drug Design
Using the above mentioned 3D-QSAR methods we have developed predictive models of the inhibition of human farnesyl pyrophosphate synthase (FPPS), important for osteoclast function and survival as well as Trypanosoma brucei FPPS, soluble vacuolar pyrophosphatase and phosphoglycerate kinase, all …
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Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity
… quantitative structure-activity relationship (3D-QSAR) studies led to focused models that were stable to y-value scrambling. Test set correlation validation led to one acceptable model (q^2=0.508, two components, r^2=0.685, average residual = 0.00 for the training set, 0.22 for the extended …
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Development of pharmacophore and comfa study of rigid and flexible sigma 2 receptor ligands
… quantitative structural activity relationship (3D-QSAR) model for 62 receptor ligands. Three CoMFA maps were developed to compare the electrostatic and steric properties of each calculation and molecule. The best CoMFA results were obtained by using a training set of 22 molecules (R2 = 0.999) …
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Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… molecular similarity analysis (CoMSIA) 3D-quantitative structure activity relationship (3D-QSAR) modeling of the chalcone derivatives. A recent breakthrough in the field of anti-HIV research was achieved with the crystallization and 3D structure determination of a complete foamy virus …
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
… or Quantitative Structure-Activity Relationship (QSAR) studies. The research presented here utilized both structure and ligand-based methods against two bacterial targets: <em>Bacillus anthracis </em>and <em>Mycobacterium tuberculosis</em>. The first part of this thesis details our efforts to …
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Flavonoids and Related Compounds as Nucleoside Transporter Inhibitors
… of nucleoside transporters. The validated 3D-QSAR models were used for design and activity prediction of new compounds. Pharmacophore hypotheses were also generated for hCNT3 using the PHASE pharmacophore mapping program to establish structural criteria for inhibitor design, and for …
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Target Based Design and Synthesis of Fused Pyrimidines in the Potential Treatment of Cancer and Opportunistic Infection
… this gap in the literature by developing a 3D QSAR pharmacophore for PCFT and RFC.</p> <p>PMX, the most widely used antifolate has three disadvantages: (i) transport by RFC; (ii) dependence on its polyglutamylation for potency; and (iii) development of resistance due to mutagenesis in the …