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Dissertations / Theses on the topic 'Quantitative structure-activity relationship study'

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Published: 5 June 2025

Last updated: 1 August 2025

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1

Smith, Mark David. "A quantitative structure-activity relationship (QSAR) study of the Ames mutagenicity assay." Thesis, University of Portsmouth, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.343333.

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In-vitro mutagenicity assays have traditionally been used for first line identification of potential genotoxic hazard, purporting to chemical carcinogenesis and heritable genetic damage. The recent advances m combinatorial chemistry and high throughput screening technologies have led to a massive explosion in numbers of possible therapeutic candidates being produced at the early stages of drug discovery. This rapid increase in the number of chemicals to be classified results in a greater need for to acquire alternative methods for the prediction of toxicity. Quantitative StructureActivity Rela

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2

Gooch, Carolyn A. "Quantitative structure-activity relationships : a biophysical, chemical and calorimetric study." Thesis, Royal Holloway, University of London, 1988. http://repository.royalholloway.ac.uk/items/26719d55-b208-4995-bef0-92e4f0f80c0e/1/.

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Quantitative structure-activity relationships (QSAR) rationalize interrelation between molecular structure and biological response in terms of either physicochemical parameters, as in linear free energy relationships (LFER), or via purely empirical parameters, as is the case for De Novo schemes. In LFER the leading process is often the partitioning of a compound between two solvent phases, taken to represent the transfer of a drug molecule across a biological membrane. This study has investigated the partitioning behaviour of three series of hydroxybenzoate esters, viz. o-, m- and predominantl

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3

Diaz-Perez, Maria-Jose. "Quantitative structure-activity relationship (QSAR) study of the effect of steroids on DNA replication." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp03/NQ50291.pdf.

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4

Wang, Shaomeng. "Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561.

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5

Yin, Hong. "Kriging model approach to modeling study on relationship between molecular quantitative structures and chemical properties." HKBU Institutional Repository, 2005. http://repository.hkbu.edu.hk/etd_ra/598.

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6

Höjlind, Jonatan, and Wael Shehadeh. "Sustainability performance & Ownership structure on the Nordic market : A quantitative study on the relationship between the two." Thesis, Umeå universitet, Företagsekonomi, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-185316.

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This thesis investigates the relationship between sustainability performance and ownership structure, measured using the ESG (environmental, social and governance) rating and ownership structure divided into four different ownerships (family/founder, institutional, corporate and governmental). In the pursuit of analysing the relationship between the ESG rating and the ownership structure, this study investigates publicly listed companies within the Nordic countries.This thesis has the aim of examining if a publicly listed company can use sustainability ratings and ownership structure, to under

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7

Brattlöf, Linus, and Ida Mbenga. "The Relationship Between Corporate Taxation And R&D Investments : A quantitative study of R&D expenditure in U.S. firms when subjected to reductions in corporate taxation." Thesis, Jönköping University, IHH, Företagsekonomi, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:hj:diva-52772.

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Corporate taxation is a very politicized topic, and policymakers have different perspectives on what level of corporate tax rate yields the optimal outcome for research and innovation activity. The argument is divided where one side believes that corporate taxation and R&D activity has a negative relationship, which implies that a decrease in corporate taxation yields a better outcome for firms’ R&D activity. Whilst the other side believes that there exists a positive relationship, implying that the prevailing strategy is to increase corporate taxes to further encourage R&D activit

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8

Li, Ju-Yun. "Quantitative structure-activity relationship studies in medicinal chemistry." Case Western Reserve University School of Graduate Studies / OhioLINK, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938.

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9

Reddy, Badinehal Asrith. "COMMERCIALIZATION OF A QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP TOOL - SARCHITECT." Case Western Reserve University School of Graduate Studies / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=case1295637833.

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10

Ren, Xin. "Quantitative structure-activity relationship based virtual screening for novel androgen receptor antagonists." Thesis, University of British Columbia, 2012. http://hdl.handle.net/2429/43293.

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Androgen receptor (AR) plays a critical role in prostate cancer development and progression. All current therapeutic AR inhibitors modulate the receptor via direct binding to its Hormone Binding Site (HBS). Despite the identification of other small molecule binding areas on the AR surface including Activation Function 2 (AF2), binding function 3 (BF3), and N-terminal domain (NTD), HBS continues to be the major target site for AR antagonists (even though this site is prone to resistant mutations). Thus, there is a high need for the identification and development of novel antagonists targeting H

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11

Tomita, Kenji. "Structure-activity Relationship Study on GPR54 Agonists." 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/124039.

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12

Lanevskij, Kiril. "Absorption and Tissue Distribution of Drug-Like Compounds: Quantitative Structure-Activity Relationship Analysis." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111003_114235-89858.

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The objective of this work was to develop mechanistic quantitative structure activity relationship models that would facilitate the assessment of drug properties related to their absorption and distribution in the body. The analysis involved several parameters reflecting the rate of passive diffusion across brain endothelium and intestinal epithelium, and thermodynamic constants related to drug distribution between plasma and tissues. Permeation through cellular transport barriers was modeled by nonlinear equations relating the passive diffusion rate to physicochemical properties of drugs: lip

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13

Ruark, Christopher Daniel. "Quantitative Structure-Activity Relationships for Organophosphates Binding to Trypsin and Chymotrypsin." Wright State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=wright1278010674.

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14

Peron, Jean-Marie. "Quantitative structure activity relationship analysis of anti-oxidants with central nervous system therapeutic potential." Thesis, King's College London (University of London), 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.271327.

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15

Longworth, Mitchell Francis. "Structure Activity Relationship Study of Cannabinoid Receptor 1 Ligands." Thesis, The University of Sydney, 2017. http://hdl.handle.net/2123/18242.

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This thesis describes the design, synthesis and pharmacological evaluation of a library of CB1 orthosteric and allosteric ligands. Synthetic cannabinoids (SCs) have emerged in the public domain as a ‘legal’ alternative to cannabis. These drugs are based on experimental cannabinoid 1 receptor (CB1) agonists that were investigated as potential treatments for neuropathic pain. As these compounds have not gone through any formal human testing, they have been associated with an array unpredictable, and often serious, adverse effects. The initial focus of this work was to synthesise recent high con

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16

Jaafar, Mohd Zuli. "Chemometrics and pattern recognition methods with applications to environmental and quantitative structure-activity relationship studies." Thesis, University of Bristol, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.541608.

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17

Marsden-Jones, Siân Catherine. "The application of quantitative structure activity relationship models to the method development of countercurrent chromatography." Thesis, Brunel University, 2016. http://bura.brunel.ac.uk/handle/2438/12598.

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A fundamental challenge for liquid-liquid separation techniques such as countercurrent chromatography (CCC)and centrifugal partition chromatography (CPC), is the swift, efficient selection of the two phase solvent system containing more than two solvents, for the purification of pharmaceuticals and other molecules. A purely computational model that could predict the optimal solvent systems for separation using just molecular structure would be ideal for this task. The experimental value being predicted is the partition coefficient (Kd), which is the concentration of the compound in one phase d

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18

Biwi, James Tapiwa. "A Structure-Activity Relationship Study of Dihydroajoenes as Anti-Cancer Agents." Master's thesis, University of Cape Town, 2014. http://hdl.handle.net/11427/12826.

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Includes bibliographical references.<br>Ajoene (( E-/Z )-4,5,9-trithiadodeca-1,6,11-triene-9-oxide), a constituent of garlic is known to possess in vitro and in vivo anticancer activity based on the presence of a vinyl disulfide as its pharmacophore. This thesis reports on the synthesis of dihydroajoenes, a novel set of ajoene analogues, containing a saturated double bond, in which the intention was to study the influence of removing the double bond on biological activity and metabolic stability, since ajoenes are unstable in blood. A divergent synthetic route to 6 new dihydroajoene analogues

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19

Ahlberg, Helgee Ernst. "Improving drug discovery decision making using machine learning and graph theory in QSAR modeling." Göteborg : Dept. of Chemistry, University of Gothenburg, 2010. http://gupea.ub.gu.se/dspace/handle/2077/21838.

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20

Wang, Fang. "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/174.

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Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbi

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21

Chen, Rena Zhanglei. "Development, validation and uncertainty analysis of quantitative structure and activity relationship models for Log P of disinfection by-products." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/2145.

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Hydrophobicity as measured by Log P is an important molecular property related to toxicity and carcinogenicity. With increasing public health concerns for the effects of Disinfection By-Products (DBPs), there are considerable benefits in developing Quantitative Structure and Activity Relationship (QSAR) models capable of accurately predicting Log P. In this research, Log P values of 173 DBP compounds in 6 functional classes were used to develop QSAR models, by applying 3 molecular descriptors, namely, Energy of the Lowest Unoccupied Molecular Orbital ( ELUMO), Number of Chlorine (NCl) and Numb

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22

Pandit, Bulbul. "Study of structure activity relationship of analogs derived from SU-5416 and thalidomide and mechanism of antiproliferative activity." Columbus, Ohio : Ohio State University, 2007. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1187127289.

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23

Dai, Yumin. "Isolation, Synthesis and Structure-Activity Relationship Study of Anticancer and Antimalarial Agents from Natural Products." Diss., Virginia Tech, 2013. http://hdl.handle.net/10919/24193.

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The Kingston group's engagement in an International Cooperative Biodiversity Group (ICBG) program and a collaborative research project established between Virginia Tech and the Institute for Hepatitis and Virus Research (IHVR) has focused on the search for bioactive natural products from tropical forests in both Madagascar and South Africa. As a part of this research, a total of four antiproliferative extracts were studied, leading to the isolation of fourteen novel compounds with antiproliferative activity against the A2780 human ovarian cancer line. One extract with antimalarial activity was

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24

Baldasare, Corey Adam. "Quantum Chemical pK_a Estimation of Carbon Acids, Saturated Alcohols, and Ketones via Quantitative Structure-Activity Relationships." Wright State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=wright1598550823525731.

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25

Girschick, Tobias [Verfasser], Burkhard [Akademischer Betreuer] Rost, and Stefan [Akademischer Betreuer] Kramer. "Enhanced Small Molecule Similarity for Quantitative Structure-Activity Relationship Modeling and Cheminformatics Applications / Tobias Girschick. Gutachter: Burkhard Rost ; Stefan Kramer. Betreuer: Burkhard Rost." München : Universitätsbibliothek der TU München, 2014. http://d-nb.info/1052995357/34.

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26

Shrestha, Jaya P. "Synthesis, Structure-Activity Relationship Study, and Mode of Action Study of 1,4-Naphthoquinone Based Anticancer and Antimicrobial Agents." DigitalCommons@USU, 2016. https://digitalcommons.usu.edu/etd/4925.

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Synthesizing bioactive small molecules by structural modification of 1,4-naphthoquinone was the primary goal of this research. Several bioactive compounds with anticancer, antifungal, and antibacterial activities were synthesized. All the synthetic protocols were optimized in such ways that do not require cumbersome purification. First, a new protocol for the synthesis of NQM111 was developed. NQM111 is a highly potent anticancer agent developed in our laboratory, but the old protocol does not provide enough quantity for in vivo study. Therefore, a new safe and improved method was developed wh

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27

Magdziarz, Tomasz. "Sektorowy formalizm porównawczej analizy powierzchni cząsteczkowej (s-CoMSA) - zastosowanie do modelowania zależności struktura-aktywność." Doctoral thesis, Katowice : Uniwersytet Śląski, 2007. http://hdl.handle.net/20.500.12128/5132.

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Celem pracy jest: Opracowanie nowej metody obliczania deskryptorów cząsteczkowych s-CoMSA (ang. sector-comparative molecular surface analysis); w metodzie tej przestrzeń cząsteczkowa jest dzielona za zbiór sześciennych sektorów, ● Szeroko rozumiana optymalizacja metody s-CoMSA, ● Analiza QSAR oraz SAR wybranych szeregów związków aktywnych biologicznie z wykorzystaniem metody s-CoMSA oraz innych metod 3D-QSAR. W zakres pracy wchodzi: Opracowanie formalizmu metody s-CoMSA, ● Zaprogramowanie procedur analizy s-CoMSA, ● Badanie modeli s-CoMSA aktywności biologicznej wybranych szeregów zw

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28

du, Rose Alister John. "Relationships between lumbar inter-vertebral kinematics and paraspinal myoelectric activity during sagittal flexion : a quantitative fluoroscopy and surface electromyography study." Thesis, Bournemouth University, 2017. http://eprints.bournemouth.ac.uk/29504/.

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Introduction. Previous investigations that have attempted to relate mechanical parameters to NSLBP groups are often contradictory of each other, and currently clear mechanical markers for LBP remain elusive. In order to move forward in this area, it may be necessary to take a step back, and improve understanding of ‘normal’ spinal biomechanics (i.e. in low back pain free populations). Indeed, Peach et al. (1998) stated “By knowing what is “normal” and what is “abnormal” it may be possible to provide objective evaluation of rehabilitation protocols, and possibly classify different low back path

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29

Buss, Joan L. "Mechanism of hydrolysis-activation of the cardioprotective antioxidant dexrazoxane and identification of more effective analogs by development of a quantitative structure-activity relationship describing imide hydrolysis." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp02/NQ31967.pdf.

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30

Sansing, William K. Jr. "A quantitative study of the relationships between activity limitation and participation restriction among older people with vision impairment and comorbid conditions." Thesis, Mississippi State University, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=3700055.

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<p> The purpose of the study was to investigate the prevalence and effects of vision impairment co-existing with other comorbid conditions. Utilizing the 2008 National Health Interview Survey, the most recent nationally representative data including expanded vision, health conditions, and activity questions, this study examined the effect of vision impairment co-existing with selected comorbid conditions among non-institutionalized older adults age ≥ 55 years. Specifically, this study compared 4 groups: (a) older adults with neither vison impairment nor comorbid conditions, (b) older adults

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31

Cardon, Sébastien. "Étude quantitative du rôle spécifique de glycosaminoglycanes dans le mécanisme d'internalisation de l'homéoprotéine engrailed 2." Thesis, Paris Sciences et Lettres (ComUE), 2017. http://www.theses.fr/2017PSLEE041.

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Les homéoprotéines sont des facteurs de transcription importants au cours du développement des organismes vivants, capables notamment de voyager de cellule en cellule. Ces protéines comportent une longue extrémité N-terminale désordonnée, suivie de trois hélices α séparées par une boucle et un tour. Des études de relations structure-activité ont montré que des domaines cationiques (riches en K et R) particuliers dans ces protéines sont responsables de ces propriétés de transfert cellulaire leur permettant d’être secrétées et internalisées dans les cellules. Ces processus impliquent que ces pro

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32

Andersson, Karl. "Characterization of Biomolecular Interactions Using a Multivariate Approach." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4322.

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33

Bonano, Julie S. "Structural Determinants of Abuse-Related Neurochemical and Behavioral Effects of Para-Substituted Methcathinone Analogs in Rats." VCU Scholars Compass, 2015. http://scholarscompass.vcu.edu/etd/3911.

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Methcathinone (MCAT) is the β-ketone analog of methamphetamine, and like its amphetamine analog, MCAT functions as a monoamine releaser that selectively promotes the release of dopamine (DA) and norepinephrine (NE) over serotonin (5-HT). MCAT produces amphetamine-like psychostimulant effects and is classified as a Schedule I drug of abuse by the United States Drug Enforcement Administration (DEA). Recently, synthetic MCAT analogs have emerged as designer drugs of abuse in Europe and the United States and have been marketed under deceptively benign names like “bath salts” in an attempt to evade

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34

Xing, Li. "Non-enveloped virus infection probed with host cellular molecules : a structural study /." Stockholm, 2002. http://diss.kib.ki.se/2002/91-7349-289-2.

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35

Da, Chenxiao. "The Development and Applications of the HINT Scoring Function: Exploring Colchicine-Site Anticancer Agents and Tautomerism." VCU Scholars Compass, 2013. http://scholarscompass.vcu.edu/etd/3002.

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The overall aim of this work was to apply HINT, an empirical scoring function based on the understanding of hydrophobicity, to analyze and predict the binding affinities and biological activities of colchicine-site anticancer agents. The second, concurrent aim was to improve the scoring function by incorporating tautomerism within the modeling process. Our belief is that proper evaluation of tautomeric forms for small molecules will improve performance of virtual screening. The novel pyrrole-based compounds targeting the colchicine site were docked into the receptor using HINT as a rescoring

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36

Chen, Wenlan. "Design, Synthesis and Immunological Evaluation of Glycoceramides and Glycoproteins for Cancer Immunotherapy & Structure Activity Relationship Study of Daunorubicin Analogues with Uncommon Sugars." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1280856149.

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37

Stenberg, Mia. "In silico tools in risk assessment : of industrial chemicals in general and non-dioxin-like PCBs in particular." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-50609.

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Industrial chemicals in European Union produced or imported in volumes above 1 tonne annually, necessitate a registration within REACH. A common problem, concerning these chemicals, is deficient information and lack of data for assessing the hazards posed to human health and the environment. Animal studies for the type of toxicological information needed are both expensive and time consuming, and to that an ethical aspect is added. Alternative methods to animal testing are thereby requested. REACH have called for an increased use of in silico tools for non-testing data as structure-activity re

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Lu, Hang. "The synthesis and structure-activity relationship study of azo dye related HIV replication inhibitors : Part 2: Plant isolation of signalling pathways inhibitors as anti-cancer agents." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27436.

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LI, YINGXUE. "DESIGN, SYNTHESIS, AND CHARACTERIZATION OF HELICAL OPIOID GLYCOPEPTIDE AGONISTS: THE STUDY OF THE STRUCTURE-ACTIVITY RELATIONSHIP AND TRANSPORT OF GLYCOPEPTIDES RELATED TO BETA-ENDORPHIN AND DYNORPHIN." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/203033.

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Structure-activity relationships (SAR) of opioid peptide analogues related to endorphin or dynorphin have provided rational and powerful approaches toward the design of peptide therapeutics. A series of glycosylated β-endorphin analogues were designed by modifying the N-terminal “message domain,” the C-terminal “address domain,” and the “linkage domain” between the two, and by altering the intrinsic helix stability of the amphipathic helix that comprises the “address domain.” Further changes were accomplished by altering the charged groups on the side chains of the “address region.” The unglyc

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Gbeddy, Gustav Kudjoe Seyram. "Transformation and degradation of organic pollutants on urban road surfaces." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/203905/15/9514791_gustav_gbeddy_thesis.pdf.

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This thesis is an important milestone in understanding the transformation and degradation processes of polycyclic aromatic hydrocarbons (PAHs). PAHs are indicator organic pollutants in urban road dust and some of their transformed products are extremely hazardous. Analytical methods were developed and optimized to comprehensively measure PAHs and their transformed products. The optimized method and relevant statistical techniques were used to assess the ultraviolet photon driven processes of the pollutants. A novel risk assessment approach was developed to evaluate the carcinogenic health risk

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Madi, Moussa Désiré. "Caractérisation de l’activité contre les bactéries à Gram-négatif, expression hétérologue et étude de la relation structure activité des bactériocines produites par Lacticaseibacillus paracasei CNCM I-5369." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR060.

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L’usage abusif et excessif des antibiotiques a exacerbé le phénomène d’antibiorésistance, à travers la planète. Aujourd’hui, la lutte contre l’antibiorésistance est devenue une priorité mondiale en matière de santé publique. En effet, chaque année, elle est responsable de plus de 700,000 décès dans le monde et d'ici 2050, elle causera plus de 10 millions de décès par an, si des actions concrètes ne sont pas mises en place afin de freiner le développement de ce phénomène. En plus des pertes humaines, le coût financier des soins afférents à l’antibiorésistance pourra atteindre 100,000 milliards

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Al, Mansi Montasir. "In vitro study of the structure / function relationship of the proteins GASP-1 and GASP-2 : Involvement of the second Kunitz domain in the functional duality of the GASP proteins." Thesis, Limoges, 2018. http://www.theses.fr/2018LIMO0064/document.

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Les muscles squelettiques, responsables des mouvements volontaires tels que la locomotion ou le maintien de la posture, représentent environ 40% de la masse corporelle.Cette masse musculaire est maintenue par plusieurs voies de signalisation qui régulent entre autres l’équilibre entre la synthèse et la dégradation des protéines myofibrillaires. En ciblant la voie de signalisation Akt/mTOR, la myostatine est un régulateur négatif de la myogenèse. Elle inhibe la différentiation myogénique et le renouvellement cellulaire. Parmi les différents facteurs moléculaires extracellulaires qui régulent la

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Larsson, Malin. "Computational methods for analyzing dioxin-like compounds and identifying potential aryl hydrocarbon receptor ligands : multivariate studies based on human and rodent in vitro data." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-139487.

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Polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs) and polychlorinated biphenyls (PCBs) are omnipresent and persistent environmental pollutants. In particular, 29 congeners are of special concern, and these are usually referred to as dioxin-like compounds (DLCs). In the European Union, the risks associated with DLCs in food products are estimated by a weighted sum of the DLCs’ concentrations. These weights, also called toxic equivalency factors (TEFs), compare the DLCs’ potencies to the most toxic congener, 2,3,7,8-tetrachloro-dibenzo-p-dioxin (2378- TCDD). The toxicological effects of

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Kerdouci, Jamila. "Réactivité des composés organiques volatils avec le radical nitrate : développement d’une relation de type structure réactivité." Thesis, Paris Est, 2011. http://www.theses.fr/2011PEST1090.

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Durant la nuit, le radical nitrate (NO3) est le principal oxydant troposphérique des composés organiques. La compréhension de l'implication des composés organiques dans les processus de chimie troposphérique exige donc une connaissance des constantes cinétiques de leurs réactions avec le radical NO3. Toutefois, au regard du nombre considérable de composés organiques émis ou formés dans la troposphère, il est difficilement envisageable d'appréhender la réactivité de chaque composé en nous reposant exclusivement sur des études de laboratoire. Celles-ci se doivent d'être complétées par l'usage de

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45

Alencar, Filho Edilson Beserra de. "Estudos da relação quantitativa estrutura-atividade (QSAR) de adutos de Morita-Baylis-Hillman bioativos contra Leishmania amazonensis." Universidade Federal da Paraíba, 2012. http://tede.biblioteca.ufpb.br:8080/handle/tede/7163.

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Made available in DSpace on 2015-05-14T13:21:44Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 4637140 bytes, checksum: f9c50e9a2115f5a805442d163ed54f1e (MD5) Previous issue date: 2012-12-14<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The Morita-Baylis-Hillman Adducts (MBHA) is a class of molecules studied by our research group on synthetic, theoretical and bioactivity aspects. In this work, we present Quantitative Structure-Activity Relationship (QSAR) models involving 32 aromatic MBHA. Initially, the most stable conformations of thirty-two MBHA were inve

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Chen, Jonathan Jun Feng. "Data Mining/Machine Learning Techniques for Drug Discovery: Computational and Experimental Pipeline Development." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1524661027035591.

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Al-Baghdadi, Osamah Basim Khalaf. "Inhibition of monoamine oxidase by derivatives of piperine, an alkaloid from the pepper plant Piper nigrum, for possible use in Parkinson’s disease." Kent State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=kent1413741660.

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Ribeiro, Taisa Pereira Piacentini. "Estudo teórico (modelagem molecular e QSAR) de compostos quinolínicos com atividade herbicida." Universidade Estadual do Oeste do Paraná, 2017. http://tede.unioeste.br/handle/tede/2964.

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Submitted by Rosangela Silva (rosangela.silva3@unioeste.br) on 2017-08-30T20:10:51Z No. of bitstreams: 2 TAISA PEREIRA PIACENTINI RIBEIRO.pdf: 3904493 bytes, checksum: 479855c30863d881e3a40de6b85ca548 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Made available in DSpace on 2017-08-30T20:10:51Z (GMT). No. of bitstreams: 2 TAISA PEREIRA PIACENTINI RIBEIRO.pdf: 3904493 bytes, checksum: 479855c30863d881e3a40de6b85ca548 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Previous issue date: 2017-02-09<br>The search for new herbici

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Odhar, Hasanain. "Identification of novel scaffolds for Monoamine oxidase B inhibitors." Kent State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=kent1394416913.

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Jelena, Ćurčić. "In silico određivanje fizičko-hemijskih, farmakokinetskih i toksikoloških parametara i in vitro ispitivanje antiproliferativne aktivnosti novosintetisanih derivata N-sukcinimida." Phd thesis, Univerzitet u Novom Sadu, Medicinski fakultet u Novom Sadu, 2020. https://www.cris.uns.ac.rs/record.jsf?recordId=113945&source=NDLTD&language=en.

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Sukcinimidi su jedinjenja koja pokazuju vi&scaron;estruke farmakolo&scaron;ke efekte uključujući i antiproliferativnu aktivnost, zahvaljujući prisustvu farmakofore sa dva hidrofobna regiona i dva regiona bogata elektronima. Savremeni dizajn lekova ima za cilj da se modifikacijama u strukturi (promena vrste, položaja i orijentacije supstituenata) i in silico računarskim metodama predvide i optimizuju farmakokinetske osobine i bezbednosni profil kandidata za lek. U ranoj fazi razvoja lekova se koriste postojeće baze podataka o molekulskim, farmakokinetskim i toksikolo&scaron;kim parametrima već

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