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Teses / dissertações sobre o tema "Quantitative Structure-Activity Relationship [MESH]"

Autor: Grafiati

Publicado: 29 de julho de 2024

Última modificação: 31 de julho de 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

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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12

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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13

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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14

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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15

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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16

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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17

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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18

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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19

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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20

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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21

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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22

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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23

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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24

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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25

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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26

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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27

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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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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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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Durán, Alcaide Ángel. "Development of high-performance algorithms for a new generation of versatile molecular descriptors. The Pentacle software." Doctoral thesis, Universitat Pompeu Fabra, 2010. http://hdl.handle.net/10803/7201.

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The work of this thesis was focused on the development of high-performance algorithms for a new generation of molecular descriptors, with many advantages with respect to its predecessors, suitable for diverse applications in the field of drug design, as well as its implementation in commercial grade scientific software (Pentacle). As a first step, we developed a new algorithm (AMANDA) for discretizing molecular interaction fields which allows extracting from them the most interesting regions in an efficient way. This algorithm was incorporated into a new generation of alignmentindependent mol

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Chang, Yeong-Sheng, and 張詠昇. "Quantitative Structure-Activity Relationship of Flavonoid Antioxidants." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/15526659025148038238.

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碩士<br>淡江大學<br>化學學系碩士班<br>93<br>Because of the large cost of people, materials, and money in the drug design process, a new investigation – Quantitative Structure-Activity Relationship ( QSAR ) , was used in this study. Recently, computer-aided drug design has emerged as a powerful technique in drug discovery process. Modern QSAR analysis developed using molecular structure descriptors and regression analysis techniques have found wide utility and acceptance. It was our aim to reduce the time of discovering process as well as help us to design better structures of flavonoids and more efficient

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"Quantitative structure activity relationship (QSAR) of platinum drugs." 2006. http://library.cuhk.edu.hk/record=b5896517.

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Leung Chung Wai.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2006.<br>Includes bibliographical references (leaves 142-146).<br>Abstracts in English and Chinese.<br>ABSTRACT (ENGISH) --- p.iii<br>ABSTRACT (CHINESS) --- p.v<br>ACHKNOWLEDGEMENTS --- p.vii<br>TABLE OF CONTENTS --- p.viii<br>Chapter CHAPTER 1 --- Introduction and Background<br>Chapter 1.1 --- Introduction of Platinum Drugs --- p.1<br>Chapter 1.2 --- Mechanism of Action of Cisplatin --- p.3<br>Chapter 1.3 --- Structure-Activity Relationships of the Platinum Drug 、 --- p.4<br>Chapter 1.4 --- QS AR Parameters --- p.9

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Kana, Angela Robyn. "Quantitative structure-activity relationship prediction of anaerobic transformation of chloroacetanilide herbicides /." 2007. http://digital.library.okstate.edu/etd/umi-okstate-2359.pdf.

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Wu, Tong-Jung, and 吳東潤. "4D-Quantitative Structure-Activity Relationship Analysis on a Series of TW01 Analogues." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/81894918346305640242.

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碩士<br>國立臺灣大學<br>資訊工程學研究所<br>97<br>Receptor-independent 4D-quantitative structure-activity relationships analyses were carried out on TW01 analogues, the possible tyrosine kinase inhibitors, to construct 4D-QSAR models for four human cancer cell lines, MDA-MB-231, PC-3, Hep3B and HUVEC, for which the -logIC50 values were measured. Total of 42 TW01 analogues were included in the training sets. It is divided into four subsets, 24 compounds for MDA-MB-231 and PC-3, eight compounds for Hep3B and 13 compounds for HUVEC. Distinct 4D-QSAR models were identified for MDA-MB-231 (three models with Q2 va

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Sheu, Jong Rong, and 許中榮. "Quantitative-Structure Activity Relationship of Halogenated Aromatics and Toxic Organophosphorus Toxic Compounds." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/35925665904189229376.

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Xu, Zhong-Rong, and 許中榮. "Quantitative-Structure Activity Relationship of Halogenated Aromatics and Toxic Organophosphorus Toxic Compounds." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/23546659227774256979.

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Chang, Po-Lun, and 張栢綸. "3D quantitative structure-activity relationship studies of carbamates as inhibitors of acetylcholinesterase." Thesis, 2015. http://ndltd.ncl.edu.tw/handle/57814229433566189963.

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碩士<br>國立中興大學<br>化學系所<br>103<br>Acetylcholinesterase enzyme is the main topic of the treatment of Alzheimer''s disease. In this study, I used a three-dimensional quantitative structure-activity relationship (3D QSAR) , to calculate the computer simulation models of 50 carbamate inhibitors inhibition constant (KI). The results presented a very high degree of similarity, and the R2 value results were all greater than 0.9, with statistical significance. Consequently, the results from the simulation of carbamate inhibitors presented that some long chains and phenyl F2 substituents got better inhibi

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Wang, Chien-Chih, and 王建智. "Quantitative Structure Activity Relationship for Inhibition Effects of Toluenes to Pseudomonas putida." Thesis, 2003. http://ndltd.ncl.edu.tw/handle/15647349670663572342.

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碩士<br>國立成功大學<br>化學系專班<br>91<br>Acute toxicity of toluene series to Pseudomonas putida(ATCC 23973)was estimated by an initial oxygen uptake method. Inhibition studies of these compounds on the oxidation of benzoate by Pseudomonas putida were expressed as oxygen uptake rates.Double reciprocal plots for the inhibition by these compounds of oxygen uptake in Pseudomonas,a physical constant(Ki) was obtained. Pseudomonas putida can degrade Benzaldehyde and Benzoic acid series compound. In toluene series,compound with NH2- and OH-substituent were found less toxicity than other substituted toluenes.

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Huang, Chia-Wen, and 黃佳雯. "Quantitative Structure-Activity Relationship for Dermal Median Lethal Dose and Influential Molecular Characteristics." Thesis, 2017. http://ndltd.ncl.edu.tw/handle/866x3e.

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Chen, Hsu-fang, and 陳許芳. "The Self-Reactivity Model for N-O Compounds Using Quantitative Structure Activity Relationship Approach." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/59237201689726059762.

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碩士<br>國立高雄第一科技大學<br>環境與安全衛生工程研究所<br>104<br>Chemical Reactivity hazard has been reported as one of the main causes of fire and explosion in the industries. The reactivity distributes self-reactivity and compatibility. According to EU-REACH regulation, the self-reactivity is categorized into explosive properties which is Physical and chemical properties. Exothermic onset temperature ( T o ) and decomposition energy (Hd) are important self-reactivity parameters. Although many Exothermic onset temperature ( T o ) and decomposition energy (Hd) prediction models are put forward, but most of them ar

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Chen, Yen-Chih. "A New Quantitative Structure-Activity Relationship Model for Practical Applications using Hierarchical Clustering Genetic Algorithms." 2004. http://www.cetd.com.tw/ec/thesisdetail.aspx?etdun=U0001-2707200402254400.

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Chen, Yen-Chih, and 陳彥志. "A New Quantitative Structure-Activity Relationship Model for Practical Applications using Hierarchical Clustering Genetic Algorithms." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/63533061833801756887.

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碩士<br>國立臺灣大學<br>資訊工程學研究所<br>92<br>The purpose of quantitative structure-activity relationship (QSAR) is to formulate mathematical relationships between physico-chemical properties of compounds and their experimentally determined in vitro biological activities. The derived QSAR model can be subsequently applied to many practical applications, such as compound classification, diagnosis of drug mechanism, prediction of biological activity, and lead optimization. QSAR are commonly regarded as the best approaches to computational molecular design. To develop a reliable and versatile QSAR model, gen

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Wadhwaniya, Noureen. "2d quantitative structure activity relationship modeling of methylphenidate analogues using algorithm and partial least square regression." Thesis, 2005. http://library1.njit.edu/etd/fromwebvoyage.cfm?id=njit-etd2005-043.

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Chang, Ming, and 張茗. "Photodegradation of emerging contaminants with TiO2 nanoparticles in the presence of electrolytes and quantitative structure-activity relationship." Thesis, 2019. http://ndltd.ncl.edu.tw/handle/bk62j4.

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碩士<br>國立臺灣大學<br>農業化學研究所<br>107<br>Tris (1,3-dichloropropyl) phosphate (TDCPP), one of phosphorus flame retardants, gradually replaces brominated flame retardants. Due to increasing usage of TDCPP, it is detected in the environment, and TDCPP has adverse effects on animals’ reproductive and neurological system. Therefore, TDCPP has to be removed from the environment. Photocatalytic reactions can efficiently remove contaminants in aquatic environments since it takes short time and contaminants are able to be efficiently degraded or even mineralized by photocatalytic reactions. TiO2 nanoparticles

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Pletsas, Dimitrios, Elrashied A. E. Garelnabi, Li Li, Roger M. Phillips, and Richard T. Wheelhouse. "Synthesis and quantitative structure-activity relationship of imidazotetrazine prodrugs with activity independent of O6-methylguanine-DNA-methyltransferase, DNA mismatch repair, and p53." 2013. http://hdl.handle.net/10454/6135.

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Yes<br>The antitumor prodrug temozolomide is compromised by its dependence for activity on DNA mismatch repair (MMR) and the repair of the chemosensitive DNA lesion, O6-methylguanine (O6-MeG), by O6-methylguanine-DNA-methyltransferase (E.C. 2.1.1.63, MGMT). Tumor response is also dependent on wild-type p53. Novel 3-(2-anilinoethyl)-substituted imidazotetrazines are reported that have activity independent of MGMT, MMR, and p53. This is achieved through a switch of mechanism so that bioactivity derives from imidazotetrazine-generated arylaziridinium ions that principally modify guanine-N7 sites

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Wang, James, and 王焰增. "Using Three Dimenson Quantitative Structure Activity Relationship to Predict and Analyze The Activities of Matrix metalloproteinases-1’s Inhibitors." Thesis, 2002. http://ndltd.ncl.edu.tw/handle/94628025864324291841.

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碩士<br>國立清華大學<br>生物技術研究所<br>90<br>The human matrix metalloproteinases (MMPs) are the products of a growing gene family of at least 20 members of structurally related Zn - and Ca -containing neutral endopeptidases。These enzymes play important roles in extracellular matrix turnover during homeostatic physiological processes such as embryonic development， morphogenesis, tissue resorption and remodelling，nerve growth, reproduction, hair follicle development，platelet aggregation， macrophage and neutrophil function，cell migration，and angiogenesis. Nevertheless，the important role of MMPs in

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Chung, Ying, and 鍾瑩. "Research on Quantitative Structure Activity Relationship for Inhibition of Acetylcholinesterase,Butyrylcholinseterase and Cholesterol Esterase by 1-Acyloxy-3-methanesulfonyloxybenzenes." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/50617993052120591497.

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Tsai, Din-Yu, and 蔡定裕. "The Study of Toxicity Assessment of Aromatic Aldehydes(Benzaldehydes) Using a Closed-System Algal Test and The Quantitative Structure-Activity Relationship." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/83548615052654470341.

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碩士<br>國立交通大學<br>環境工程系所<br>94<br>The objective of this study is to study the toxic effect of aromatic aldehydes (benzaldehyde) on Pseudokirchneriella subcapitata using a closed system test. The effects of benzaldehydes were evaluated by three kinds of response endpoints, i.e., cell density, algal growth rate, and the dissolved oxygen production. Median effective concentratons (EC50s) were estimated using the Probit model with a test duration of 48hr. The quantitative structure-activity relationships (QSARs) were established based on the 1-octanol/water partition coefficient (logKow) and an e

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Jhan, Jyun-Siang, and 詹竣翔. "Novel Non-Steroidal Anti-Inflammatory Drugs Design Based on Quantitative-Structure Activity Relationship for Inhibitions of Naja mossambica mossambica, Bee Venom, and Porcine Pancreatic Phospholipase A2s by 3-Acyloxy-1-N-n-Octylcarbanyl Benzenes." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/28133819181975801434.

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