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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 91 for “"QSAR"”.
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QSAR study of immunotoxicity in antibiotics.
… has been compiled and used to produce 27 QSAR models. A highly sensitive assay for the quantitation of cross-reactivity between B-lactams and serum anti-benzylpenicillin antibodies has been developed and used to determine the cross-reactivity potential of 31 ~-lactams and to develop 18 …
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Membrane interaction QSAR analysis: Methods and applications.
Membrane interaction QSAR analysis: Methods and applications.
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QSAR studies of surfactant toxicity to Daphnia magna.
… (LAS), it was considered that the log P based QSAR originally developed to describe the toxicity of LAS to D. magna (Roberts, 1989) also would be a good predictor of the acute toxicity for FAES substances. Results of the toxicity studies showed that FAES substances were less toxic than …
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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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QSAR modeling of chemical penetration enhancers using novel replacement algorithms
… a Quantitative Structure-Activity Relationship (QSAR) model is applied to relate chemical penetration enhancer structures with the flux enhancement ratio through a statistical approach. A database, consisting of 61 non-polar CPEs, is selected for the study. Each compound is represented by 777 …
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Entwicklung, Validierung und Anwendung einer neuen translations- und rotationsinvarianten 3D-QSAR-Methodik
… 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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Characterisation, bioactivity and qsar studies of natural products from selected Namibian red marine algae
… Quantitative Structure Activity Relationships (QSARs) of the compound were determined. Methods: Frozen Plocamium leaves were soaked in dichloromethane (DCM) and methanol (MeOH) in a ratio 1:1 (v/v) for 48 hours. Concentrated Plocamium extracts were screened for phytochemical constituents. Total …
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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 test …
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Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR
… within a 48 h static acute toxicity test. A QSAR (Quantitative Structure-Activity Relationship) was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of …
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Ligand-based design of dopamine reuptake inhibitors : fuzzy relational clustering and 2-D and 3-D QSAR modleing
… In the second part of this work, several QSAR models were developed for a series of analogues of methylphenidate (MP), another potent dopamine reuptake inhibitor. In a novel method, the Electrotopological-state (B-state) indices for atoms of the scaffold common to all 80 compounds were …
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Assessment of taxol activity: Bioavailability in human physiological fluids and QSAR of taxol analogues based on a neural network design
… Quantitative structure-activity relationships (QSAR) for a set of 61 taxol analogues previously excluded from a BPNN design are explained in chapter four. The input data are calculated descriptors (lipophilicity, molar refractivity, dipole moment plus dipole vectors, steric plus conformation …
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Designing quantitative structure activity relationships (QSAR) to predict specific toxic endpoints for polybrominated diphenyl ethers (PBDE) in mammalian cell culture systems.
… and metabolism. This study is aimed at designing QSAR models for predicting toxic endpoints for PBDEs in mammalian cells. QSAR modeling uses the known chemicals' activity, which serve as surrogates to study unknown chemicals belonging to the same family. This research is a threefold process …
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Development and Application of Pseudoreceptor Modeling
Quantitative Structure-Activity Relationship (QSAR) methods are a commonly used tool in the drug discovery process. These methods attempt to form a statistical model that relates descriptor properties of a ligand to the activity of that ligand compound towards a specific desired physiological …
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Methods to Improve Virtual Screening of Potential Drug Leads for Specific Pharmacodynamic and Toxicological Properties
… available for use, or not following the OECD QSAR validation guidelines. This thesis attempts to address these problems with the following strategies. First, the data augmentation approach using putative negatives was used to increase the information content of training examples without …
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2d quantitative structure activity relationship modeling of methylphenidate analogues using algorithm and partial least square regression
Quantitative Structure-Activity Relationship (QSAR) analysis attempts to develop a predictive model of biological activity based on molecular descriptors. 2D QSAR uses descriptors, such as topological indices, that are independent of molecular conformation. A genetic algorithm - partial least …
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I. Catalyst development in asymmetric phase transfer catalysis employing QSAR methods II. Computational investigations on the stereochemical course of the addition of allylsilanes to aldehydes
Part I of this dissertation describes the investigation in APTC employing a chemoinformatic analysis of the alkylation of a protected glycine imine with libraries of enantiomerically enriched quaternary ammonium ions. The synthesis of the quaternary ammonium ions follows a diversity oriented …
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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 and …
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