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Dissertations / Theses on the topic 'Virtual compounds'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Klimenko, Kyrylo. "Computer-aided drug design of broad-spectrum antiviral compounds." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF008/document.

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De nouveaux antiviraux à large spectre, agissant comme intercalant d'acides nucléiques, ont été identifiés par criblage virtuel et grâce à des cartes de l’espace chimique. La 1ère partie de la thèse présente le modèle QSPR pour la solubilité aqueuse des molécules organiques dans une grande gamme de températures. Ce modèle a été utilisé pour l'évaluation de la solubilité des composés antiviraux. Dans la 2ème partie de cette thèse, les filtres structuraux, les modèles QSAR et pharmacophores sont présentés. Leur utilisation pour cribler une base de données contenant plus de 3,2 M de composés est

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2

Pokomi, Rostand Fankam. "Selection, synthesis and evaluation of novel drug-like compounds from a library of virtual compounds designed from natural products with antiplasmodial activities." University of the Western Cape, 2020. http://hdl.handle.net/11394/7950.

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Magister Pharmaceuticae - MPharm<br>Malaria is an infectious disease which continues to kill more than one million people every year and the African continent accounts for most of the malaria death worldwide. New classes of medicine to combat malaria are urgently needed due to the surge in resistance of the Plasmodium falciparum (the parasite that causes malaria in humans) to existing antimalarial drugs. One approach to circumvent the problem of P. falciparum resistance to antimalarial drugs could be the discovery of novel compounds with unique scaffolds and possibly new mechanisms of action.

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3

Yaacoub, Katherine. "c-FLIP as a potent anticancer target : Enhancement of cancer cell apoptosis by compounds identified through virtual screening." Thesis, Rennes 1, 2017. http://www.theses.fr/2017REN1B011/document.

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FLIP (FLICE inhibitory protein) est une protéine anti-apoptotique qui a des identités de séquence partagées avec la protéine pro-apoptotique caspase-8. FLIP se trouve en compétence avec caspase-8 pour se fixer sur la protéine adaptatrice FADD, ce qui empêche l’activation de caspase-8 bloquant ainsi l'apoptose. Lors du développement des molécules interférant avec des protéines anti-apoptotiques, la recherche d'inhibiteurs de la protéine FLIP qui est surexprimée dans un très grand nombre de cancers, a échoué. Cela s'explique en partie par le fait que peu d'information structurelle de FLIP est ac

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4

Cossu, F. "STRUCTURAL INSIGHTS INTO INHIBITOR OF APOPTOSIS PROTEINS RECOGNITION BY PRO-APOPTOTIC COMPOUNDS." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/168360.

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Inhibitor of Apoptosis Proteins (IAPs) are negative regulators of apoptosis and their overexpression is observed in many cancer cells, correlating with the inhibition of caspases. IAPs inhibitory function is exploited by the BIR domains, which were firstly identified in baculovirus. Among the IAP family, XIAP (X chromosome-linked IAP) directly inhibits caspases preventing proteolytic cleavage through its BIR2 and BIR3 domains; furthermore, XIAP-BIR1 in a dimeric form recognizes TAB1, a kinase activator, regulating pro-survival pathways. In the last years, cIAPs have become crucial players of t

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5

Dal, Prà Matteo. "Design, Synthesis and Characterization of Polycyclic and Heteropolycyclic Compounds as Biologically Active Agents." Doctoral thesis, Università degli studi di Padova, 2018. http://hdl.handle.net/11577/3425738.

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The research projects described in this thesis are part of numerous collaborations with different scientific groups of italian and foreign universities but all aim at identifying, synthesising and validating new chemical structures as potential pharmacological agents for the treatment of several diseases (bacterial, cancerous, autoimmune or parasitic). All the projects are extremely multidisciplinary, and this gave me the chance to extend my knowledge towards new subjects, not strictly related to my educational background and at the same time to understand the complexity of medicinal chemistry

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6

Temoka, Pokem Cedrique [Verfasser], Karl-Werner [Akademischer Betreuer] Schramm, Karl-Werner [Gutachter] Schramm, and Jean Charles [Gutachter] Munch. "In situ sampling rates of virtual organisms for lipophilic organic compounds / Pokem Cedrique Temoka ; Gutachter: Karl-Werner Schramm, Jean Charles Munch ; Betreuer: Karl-Werner Schramm." München : Universitätsbibliothek der TU München, 2018. http://d-nb.info/1170321429/34.

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7

Leipnitz, Luciane. "Da descrição dos usos da língua ao ensino da tradução : combinatórias textuais em língua alemã e implementação do ambiente VirtuaLern." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2010. http://hdl.handle.net/10183/27493.

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Esta pesquisa descreve combinatórias textuais em torno de compostos nominais em língua alemã através da exploração dos corpora do banco de dados de coocorrências do Projeto Cosmas (Corpus Search, Management and Analysis System), do Institut für Deutsche Sprache (IDS) da Universidade de Mannheim. O estudo se divide em dois momentos. O primeiro momento compreende a busca, em corpora, de compostos nominais provenientes de textos médicos e jurídicos. A partir do levantamento de segmentos coocorrentes, são priorizados os elementos verbais. Os verbos, então, são tomados como palavras de busca para o

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8

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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9

Empereur-Mot, Charly. "Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer." Thesis, Paris, CNAM, 2017. http://www.theses.fr/2017CNAM1126/document.

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Les méthodes de criblage virtuel sont largement utilisées dans le processus de conception de médicaments afin de réduire le nombre de composés à tester expérimentalement. Cependant, les résultats obtenus par criblage virtuel ne sont que des prédictions et leur fiabilité n'est pas garantie. L'évaluation de ces méthodes est donc essentielle pour guider le bioinformaticien dans le choix de l'outil et du protocol adaptés dans les conditions de son expérience. Dans une première étude, nous avons développé une nouvelle métrique pour l'analyse des résultats de criblage : la Courbe de Prédictivité. Ce

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10

García, Hernández Carlos Jesús. "Structural Pattern Recognition for Chemical-Compound Virtual Screening." Doctoral thesis, Universitat Rovira i Virgili, 2021. http://hdl.handle.net/10803/673441.

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Les molècules es configuren de manera natural com a xarxes, de manera que són ideals per estudiar utilitzant les seves representacions gràfiques, on els nodes representen àtoms i les vores representen els enllaços químics. Una alternativa per a aquesta representació directa és el gràfic reduït ampliat, que resumeix les estructures químiques mitjançant descripcions de nodes de tipus farmacòfor per codificar les propietats moleculars rellevants. Un cop tenim una manera adequada de representar les molècules com a gràfics, hem de triar l’eina adequada per comparar-les i analitzar-les. La distància

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11

Chirdon, Patrick Edward. "Creation of a Virtual Compound Library for Potential Signal Transduction Modifiers and Virtual Screening Algorithm Pipelines." Ohio University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1607006364917876.

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12

Kastemaa, Juho. "Recognizing Compound Facial Expressions of Virtual Characters in Augmented Reality." Thesis, KTH, Beräkningsvetenskap och beräkningsteknik (CST), 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-210233.

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How is it possible to design virtual characters that can express different emotions such as compound emotions that are a mix of basic emotion expressions? Augmented reality (AR) can create engaging experiences for participants, and in recent years, virtual faces and virtual characters have become increasingly realistic and expressive, for example, when reducing costs using therapeutic applications. The validity of virtual expression has been shown in studies on desktop computers but less so in AR. In this paper, the basic emotions and the compound emotions of virtual characters were studied an

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13

Honkanen, A. (Anna). "Insect optomotor experiments in the dark using virtual reality." Doctoral thesis, University of Oulu, 2014. http://urn.fi/urn:isbn:9789526207025.

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Abstract Vision is capable of providing an animal with a wealth of information very fast. Visually guided behaviours are numerous, ranging from foraging to navigation. Vision can be quite reliable in bright light, but the signals produced by the photoreceptors become progressively more unreliable with falling light intensities. In this thesis the usefulness of a novel virtual reality-based environment for insect vision research is reviewed, and the low-light vision of the American cockroach, Periplaneta americana, is assessed using the optomotor behavioural paradigm and intracellular photorece

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14

Pape, Tobias [Verfasser], Robert [Akademischer Betreuer] Hirschfeld, Theo [Gutachter] D’Hondt, and Hidehiko [Gutachter] Masuhara. "Efficient compound values in virtual machines / Tobias Pape ; Gutachter: Theo D’Hondt, Hidehiko Masuhara ; Betreuer: Robert Hirschfeld." Potsdam : Universität Potsdam, 2021. http://d-nb.info/1230468307/34.

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15

Noguchi, Taro. "Development of a Screening Process from Virtual Mirror-image Library of Natural Products Using D-Protein Technology." 京都大学 (Kyoto University), 2017. http://hdl.handle.net/2433/225537.

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16

Maiyama, Kabiru M. "Performance Analysis of Virtualisation in a Cloud Computing Platform. An application driven investigation into modelling and analysis of performance vs security trade-offs for virtualisation in OpenStack infrastructure as a service (IaaS) cloud computing platform architectures." Thesis, University of Bradford, 2019. http://hdl.handle.net/10454/18587.

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Virtualisation is one of the underlying technologies that led to the success of cloud computing platforms (CCPs). The technology, along with other features such as multitenancy allows delivering of computing resources in the form of service through efficient sharing of physical resources. As these resources are provided through virtualisation, a robust agreement is outlined for both the quantity and quality-of-service (QoS) in a service level agreement (SLA) documents. QoS is one of the essential components of SLA, where performance is one of its primary aspects. As the technology is progressi

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17

Soufan, Othman. "Novel Data Mining Methods for Virtual Screening of Biological Active Chemical Compounds." Diss., 2016. http://hdl.handle.net/10754/621873.

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Drug discovery is a process that takes many years and hundreds of millions of dollars to reveal a confident conclusion about a specific treatment. Part of this sophisticated process is based on preliminary investigations to suggest a set of chemical compounds as candidate drugs for the treatment. Computational resources have been playing a significant role in this part through a step known as virtual screening. From a data mining perspective, availability of rich data resources is key in training prediction models. Yet, the difficulties imposed by big expansion in data and its dimensionality a

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18

Khelifa, Sabrine. "Low molecular weight compounds from mushrooms as potential Bcl-2 inhibitors: docking and virtual screening studies." Master's thesis, 2016. http://hdl.handle.net/10198/13142.

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Mestrado com dupla diplomação com o Institut Superieur de Biotechnologie de Monastir<br>Mushrooms have the ability to promote apoptosis in tumor cell lines, but the mechanism of action is not quite well understood. Inhibition of the interaction between Bcl-2 and pro-apoptotic proteins could be an important step that leads to apoptosis. Therefore, the discovery of compounds with the ability to inhibit Bcl-2 is an ongoing research topic in drug discovery. In this study, we started by analyzing Bcl-2 experimental structures that are currently available in Protein Data Bank database. After analysi

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19

Chen, Mu-Jia, and 陳沐家. "Discovery of novel anti-atherosclerotic compounds by pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulations." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/425azy.

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碩士<br>國立臺北科技大學<br>生物科技研究所<br>100<br>Atherosclerosis is a chronic inflammatory disease characterized by the accumulation of lipids and fibrous elements in the large arteries; moreover, it is the primary cause of cardiovascular diseases. In previous studies, a great number of anti-atherosclerotic drugs have been developed but several side effects were found in animal and human studies. Until recently, an effective anti-atherosclerotic drug without side effects has not been discovered. Therefore, we applied many computational approaches including pharmacophore modeling, virtual screening, molecul

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20

Riyaphan, Jirawat, та Jirawat Riyaphan. "Virtual Screening of Natural Compounds or Products against α-glucosidase and α-amylase Activities for Lowering Blood Glucose". Thesis, 2019. http://ndltd.ncl.edu.tw/handle/ebg5t5.

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博士<br>國立東華大學<br>生命科學系<br>107<br>Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder in which the prevalence has been increasing steadily in worldwide. As a result, it is widespread rapidly caused by the gene, extra weight, and metabolism syndrome. The inhibition of α-glucosidase and α-amylase is an alternatively clinical treatment to delay the absorption of glucose in controlling hyperglycemia. The seeking new drugs from small molecules or natural compounds via virtual screening is crucial because the composition from some natural sources whether are targeted to the α-glucosidase a

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21

劉俊呈. "Finding The Lead Compounds to Suppress Protein Tyrosine Phosphatase 1B for treating Type II Diabetes by Virtual High Throughput Screening and Pharmacophore Scoring Method." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/36958358785507005380.

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碩士<br>國立清華大學<br>分子醫學研究所<br>93<br>The research on the knock-out studies in mice manifests that the insulin resistance in those mice lacking for PTP1B protein would evidently increases and possesses the certain resistivity against obesity. Consequently, PTP1B is considered as the target for medicine designed to treat for Type II diabetes. With the progress in computational science, it is gradually becoming a trend to utilize the virtual screening method to accelerate the R&D in medication and effectively shorten the time and expense of R & D. In fact, there are not a few successful examples a

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22

HUANG, SHIH-HAN, and 黃詩涵. "Compound Sediment-Related Disasters Situational Simulation and Virtual Reality Interactive Platform Construction." Thesis, 2019. http://ndltd.ncl.edu.tw/handle/44dp24.

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碩士<br>國立臺北教育大學<br>社會與區域發展學系碩士班<br>107<br>In recent years, extreme weather events causing the public to lose their life and property, the purpose of the study is to investigate and analyze the erosion and deposition of the riverbed in the Taimali River Basin, and to predict the potential of compound sediment-related disaster after the typhoon Morakot. First, take the Jialan Village, which was seriously damaged by typhoon Morakot, as an example, and use the Unmanned Aircraft System (UAV) to take high-resolution images and build a 3D model. Then simulate the complex disaster situation and complet

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23

Sisay, Mihiret Tekeste [Verfasser]. "Virtual compound screening and SAR analysis : method development and practical applications in the design of new serine and cysteine protease inhibitors / vorgelegt von Mihiret Tekeste Sisay." 2010. http://d-nb.info/1010167642/34.

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24

Chakraborti, Sohini. "Protein-small molecule interactions: Structural insights and applications in computational drug discovery." Thesis, 2021. https://etd.iisc.ac.in/handle/2005/5520.

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Deviation from normal healthy conditions, termed as disease, can often be triggered due to the malfunctioning of proteins. Modulating the functions of proteins by administering therapeutic agents (drugs) may alleviate the disease conditions. The majority of the drugs currently available in the market are small organic molecules due to their pharmacological and commercial advantages. These small molecule drugs interact with the protein targets through specific sites on the surface of the protein structure (binding sites). Thus, the structural data of protein-small molecule complexes forms a cru

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25

Roszmann, Jordan Douglas. "Simulation and growth of cadmium zinc telluride from small seeds by the travelling heater method." Thesis, 2016. http://hdl.handle.net/1828/7347.

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The semiconducting compounds CdTe and CdZnTe have important applications in high-energy radiation detectors and as substrates for infrared devices. The materials offer large band gaps, high resistivity, and excellent charge transport properties; however all of these properties rely on very precise control of the material composition. Growing bulk crystals by the travelling heater method (THM) offers excellent compositional control and fewer defects compared to gradient freezing, but it is also much slower and more expensive. A particular challenge is the current need to grow new crystals onto

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