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Showing 1 to 20 of 31 for “"Quantitative Structure-Activity Relationship"”.

  1. 2d quantitative structure activity relationship modeling of methylphenidate analogues using algorithm and partial least square regression

    Wadhwaniya, Noureen

    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 …

    njit Repository record

  2. Quantitative Structure-Activity Relationship Modeling to Predict Drug-Drug Interactions Between Acetaminophen and Ingredients in Energy Drinks

    Somogyvari, Emese2014

    … not detect all interactions. Here is presented a quantitative structure-activity relationship (QSAR) modeling approach that may be used to screen drugs early in development and bring new, beneficial drugs to market more quickly and at a lesser cost. A data set of 6532 drugs was obtained from …

    queens Repository record

  3. Characterising the role of climate change in perpetuating Zimbabwean farmers' health risks from exposure to endocrine disrupting pesticides

    Zinyemba, CliffDepartment of Public Health and Family Medicine2020

    … A growing public health concern is the potential relationship between climate change and adaptive increases in agricultural pesticide use. Effectively, with increases in pesticide use, there may be increased potential for elevated pesticide exposures and, thus, increased endocrine disrupting …

    cape-town Repository record

  4. Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR

    Brust, KristinTechnische Universität Dresden

    … 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 …

    qucosa-diss

  5. Development and Application of Pseudoreceptor Modeling

    Wilson, Gregory Lee

    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 …

    purdue-thes Repository record

  6. An investigation of phase transfer catalysis employing quantitative structure-activity relationships

    Duncan-Gould, Nathan W.University of Illinois at Urbana-Champaign2011

    The application of quantitative structure activity relationships to phase transfer catalysis (PTC) has been explored. The primary focus was on hydroxide-initiated PTC reactions, such as enolate alkylations. The tandem [4+2]/[3+2] cycloaddition of nitroalkenes was applied as the key transformation …

    uiuc Repository record

  7. QSAR modeling of chemical penetration enhancers using novel replacement algorithms

    Qiu, Hui

    … the dermal layers. In this investigation, 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 …

    njit Repository record

  8. Development of Catalytic Enantioselective Minisci-type Reactions

    Proctor, RupertUniversity of Cambridge2020

    … Reid and Prof. Matthew Sigman to establish a quantitative structure-activity relationship (QSAR) between reaction components. The resultant mathematical model allowed the prediction of enantioselectivity for then-undescribed asymmetric Minisci-type reaction of pyrimidines and pyrazines. The …

    cambridge Repository record

  9. Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors

    Zhang, Xia2014

    … molecular dynamics, docking, three-dimensional 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 …

    umn Repository record

  10. Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity

    Gilbert, Kathleen Mary

    … as representative conformers. Three-dimensional 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 …

    njit Repository record

  11. NMR, Crystallographic and Quantum Chemical Studies of Metalloproteins and Bisphosphonate Inhibitors

    Mao, JunhongUniversity of Illinois at Urbana-Champaign2015

    … These powerful new probes are then used in local structure (ligand-binding geometry) refinement and prediction. In part two of this thesis, we describe structural investigations of bisphosphonate drugs and their target enzyme, farnesyl diphosphate synthase (FPPS), using NMR, crystallography and …

    uiuc Repository record

  12. Accurate Uncertainty Quantification and Explainable Artificial Intelligence in Machine Learning Models for Toxicological Risk Assessment

    Gong, ChenUniversity of Cambridge2023

    … safety decisions can be supported by Quantitative Structure-Activity Relationship (QSAR) models – a key part of the Next Generation Risk Assessment strategy for animal-free safety. Machine learning methods are often employed to build QSAR models, but these “black box” functions still …

    cambridge Repository record

  13. Quantitative structure-activity relationships of comparative toxicity to aquatic organisms.

    Cronin, MTDLiverpool Polytechnic1990

    Quantitative Structure-Activity relationship (QSAR) attempt statistically to relate the physico-chemical properties of a molecule to its biological activity. A QSAR analysis was performed on the toxicities of up to 75 organic chemicals to two aquatic species, Photobacterium phospherum (known as the …

    liverpool-jm Repository record

  14. Integration of Toxicity Data from Experiments and Non-Testing Methods within a Weight of Evidence Procedure

    Golbamaki Bakhtyari, AzadiThe Open University2018

    … and toxicological effects shed light on relationships between the molecular properties and biological effects, leading us to non-testing methods. (Quantitative) structure-activity relationship ((Q)SAR) and read-across are examples of non-testing methods. In this dissertation, (i) two new …

    the-open-u Repository record

  15. HOST DEFENSE PEPTIDES OF THE COAGULATION SYSTEM AND THEIR THERAPEUTIC POTENTIAL

    Kasetty, GopinathDepartment of Dermatology and Venereology, Lund University2014

    … defense peptides (HDPs) may be potential lead structures in sepsis treatment due to their ability to modulate innate immune responses as well as being directly antimicrobial. From that perspective, this thesis aimed to identify and characterize the structure-activity relationships of small HDPs …

    lund Repository record

  16. Effect of formulation factors on the skin penetration of drugs

    Samaras, Eleftherios G.Universities of Kent and Greenwich2012

    … ingredients can be related to their chemical structures as expressed by molecular properties. This approach, known as Quantitative Structure-Activity Relationship (QSAR) analysis, is used to estimate the skin absorption of compounds from different mixtures and may aid the understanding of the …

    greenwich Repository record

  17. Development of Artificial Intelligence-based In-Silico Toxicity Models. Data Quality Analysis and Model Performance Enhancement through Data Generation.

    Malazizi, LadanUniversity of Bradford2010

    … methods such as in silico modelling. The QSAR (Quantitative Structure Activity Relationship)-based models are already in use for predicting physicochemical properties, environmental fate, eco-toxicological effects, and specific biological endpoints for a wide range of chemicals. Data plays an …

    bradford Repository record

  18. Development of Artificial Intelligence-based In-Silico Toxicity Models. Data Quality Analysis and Model Performance Enhancement through Data Generation

    Malazizi, LadanUniversity of Bradford2010

    … methods such as in silico modelling. The QSAR (Quantitative Structure Activity Relationship)-based models are already in use for predicting physicochemical properties, environmental fate, eco-toxicological effects, and specific biological endpoints for a wide range of chemicals. Data plays an …

    bradford Repository record

  19. Nanofiltration Rejection of Contaminants of Emerging Concern from Municipal Water Resource Recovery Facility Secondary Effluents for Potable Reuse Applications

    Jones, Steven Michael2017

    … the CECs was cataloged by their intended use and quantitative structure activity relationship (QSAR) properties, and measured in secondary effluent samples from WRRFs in Texas and Oklahoma. These secondary effluent samples were then processed in bench-scale, stirred, dead-end pressure cells with …

    arkansas Repository record

  20. Development of Novel Synergistic Therapeutic Strategies to Combat Antimicrobial Resistance: Critical Roles for Natural Products

    Owen, LucyDe Montfort University2019

    … the utility of antibiotics. The antimicrobial activity of cumin, oregano and rosewood EOs was determined against Enterococcus faecium, Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa, before the antimicrobial EO compounds therein were identified by Thin Layer …

    de-montfort Repository record

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