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Dissertations / Theses on the topic 'Structure-activity relationship (QSAR) models'

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Published: 4 June 2021
Last updated: 10 February 2022

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1

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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2

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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3

Hobocienski, Bryan Christopher. "Locality-Dependent Training and Descriptor Sets for QSAR Modeling." The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1577716259011585.

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4

Sköld, Christian. "Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT2 receptor. The bioactive conformation of a peptide can provide important guidance in peptidomi
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5

Bloyet, Nicolas. "Caractérisation et plongement de sous-graphes colorés : application à la construction de modèles structures à activité (QSAR)." Thesis, Lorient, 2019. http://www.theses.fr/2019LORIS546.

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Dans le domaine de la chimie, il est intéressant de pouvoir estimer des propriétés physico- chimiques de molécules, notamment pour des applications industrielles. Celles-ci sont difficiles à estimer par simulations physique, présentant une complexité temporelle prohibitive. L'émergence des données (publiques ou privées) ouvre toutefois de nouvelles perspectives pour le traitement de ces problèmes par des méthodes statistiques et d'apprentissage automatique. La principale difficulté réside dans la caractérisation des molécules : celles-ci s'apparentent davantage à un réseau d'atomes (autrement
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6

Sköld, Christian. "Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala University, Organic Pharmaceutical Chemistry, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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<p>Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT<sub>2</sub> receptor.</p><p>The bioactive conformation of a peptide can provide important g
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7

Schaal, Wesley. "Computational Studies of HIV-1 Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2002. http://publications.uu.se/theses/91-554-5213-2/.

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8

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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9

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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10

FAN, WEIGUO. "USING MOLECULAR SIMILARITY ANALYSIS FOR STRUCTURE-ACTIVITY RELATIONSHIP STUDIES." Kent State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=kent1353964351.

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11

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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12

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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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

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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15

Cypcar, Christopher Charles. "Investigation of structure-property relationships of nylon 6-co-7 and linear alkyl model amide compounds and molecular modeling quantitative structure-property relationship (QSPR) for glass temperature predictions." Aix-Marseille 3, 1997. http://www.theses.fr/1997AIX30035.

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16

Gessner, Richard Klaus. "Synthesis and structure-activity relationship studies of novel anti-infectives for cross screening in tuberculosis and malaria disease models." Doctoral thesis, University of Cape Town, 2008. http://hdl.handle.net/11427/6308.

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Includes abstract.<br>Includes bibliographical references (p. 205).<br>Some 12-16 hours after the invasion of the human erythrocyte by the malaria parasite Plasmodium falciparum, there appear in the erythrocyte membrane ‘new permeability pathways’ which mediate an increased permeability of the infected cell to a range of low molecular weight solutes, including anions, cations, amino acids, polyols and nucleosides. There is evidence that the pathways have an important bi-functional role: firstly, that the new permeability pathways are required for the uptake of essential nutrients, and secondly
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17

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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18

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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19

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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20

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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21

Grande, Kathryn Jane. "The aortic root-aortic valve relationship in the normal, diseased, and surgically repaired states /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/8114.

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22

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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23

Baldasare, Corey Adam. "Quantum Chemical pKa 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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24

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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25

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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26

Martínez, Brito Izacar Jesús. "Quantitative structure fate relationships for multimedia environmental analysis." Doctoral thesis, Universitat Rovira i Virgili, 2010. http://hdl.handle.net/10803/8590.

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Key physicochemical properties for a wide spectrum of chemical pollutants are unknown. This thesis analyses the prospect of assessing the environmental distribution of chemicals directly from supervised learning algorithms using molecular descriptors, rather than from multimedia environmental models (MEMs) using several physicochemical properties estimated from QSARs. Dimensionless compartmental mass ratios of 468 validation chemicals were compared, in logarithmic units, between: a) SimpleBox 3, a Level III MEM, propagating random property values within statistical distributions of widely reco
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27

Ruark, Christopher Daniel. "The Guinea Pig Model For Organophosphate Toxicology and Therapeutic Development." Wright State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=wright1432890247.

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28

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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29

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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30

Moreira, Ana Sofia Pereira. "Study of modifications induced by thermal and oxidative treatment in oligo and polysaccharides of coffee by mass spectrometry." Doctoral thesis, Universidade de Aveiro, 2016. http://hdl.handle.net/10773/17074.

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Doutoramento em Bioquímica<br>Os polissacarídeos são os componentes maioritários dos grãos de café verde e torrado e da bebida de café. Os mais abundantes são as galactomananas, seguindo-se as arabinogalactanas. Durante o processo de torra, as galactomananas e arabinogalactanas sofrem modificações estruturais, as quais estão longe de estar completamente elucidadas devido à sua diversidade e à complexidade estrutural dos compostos formados. Durante o processo de torra, as galactomananas e arabinogalactanas reagem com proteínas, ácidos clorogénicos e sacarose, originando compostos castanh
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31

"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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32

Mazzatorta, P., E. Benfenati, Daniel Neagu, and G. Gini. "The importance of scaling in data mining for toxicity prediction." 2002. http://hdl.handle.net/10454/3594.

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No<br>While mining a data set of 554 chemicals in order to extract information on their toxicity value, we faced the problem of scaling all the data. There are numerous different approaches to this procedure, and in most cases the choice greatly influences the results. The aim of this paper is 2-fold. First, we propose a universal scaling procedure for acute toxicity in fish according to the Directive 92/32/EEC. Second, we look at how expert preprocessing of the data effects the performance of qualitative structure-activity relationship (QSAR) approach to toxicity prediction.
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33

Lin, Shin-Kai. "The structural and functional role of the [gamma]-[epsilon] rotor in Escherichia coli F₀F₁ ATP synthase." 2008. http://proquest.umi.com/pqdweb?did=1801490621&sid=6&Fmt=2&clientId=3507&RQT=309&VName=PQD.

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Thesis (Ph. D.)--University of Virginia, 2008.<br>Title from title page. [gamma] and [epsilon] in title are the Greek letters. Includes bibliographical references. Also available online through Digital Dissertations.
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