Relevant bibliographies by topics / Drug design de novo / Dissertations / Theses
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Dissertations / Theses on the topic 'Drug design de novo'

Author: Grafiati
Published: 4 June 2021
Last updated: 10 February 2022

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1

Chu, Yunhan. "Development of methods for de novo design of functional drugs and catalyst compounds." Doctoral thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for kjemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-14836.

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2

Douguet, Dominique. "Etude des interactions protéine-protéine et protéine-ligand par bio- et chimie-informatique structurale : Identification de petites molécules bio-actives." Habilitation à diriger des recherches, Université de Nice Sophia-Antipolis, 2007. http://tel.archives-ouvertes.fr/tel-00320089.

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Mes recherches ont eu pour objectif de concilier deux aspects complémentaires de la bioinformatique structurale : la modélisation de la structure 3D des protéines et la modélisation des petites molécules modulatrices des premières. La connaissance de la structure tridimensionnelle des protéines est un élément déterminant pour la compréhension fine de leur mécanisme d'action et indispensable pour le développement d'approches thérapeutiques rationnelles. Ainsi, l'identification et l'analyse structurale des sites de fixation de leurs ligands (protéine ou petite molécule) permettent d'envisager la
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Bueno, Renata Vieira. "Planejamento de novos candidatos a fármacos tuberculostáticos: modelagem molecular e QSAR." Universidade Federal de Goiás, 2013. http://repositorio.bc.ufg.br/tede/handle/tede/3324.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2014-10-06T17:04:41Z No. of bitstreams: 2 Dissertação - Renata Vieira Bueno - 2013.pdf: 10302942 bytes, checksum: c2dc51ba669f5ba3c0e30c60904d357d (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2014-10-09T15:54:05Z (GMT) No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Dissertação - Renata Vieira Bueno - 2013.pdf: 10302942 bytes, checksum: c2dc51ba669f5ba3c0e30c60904d357d (MD5)<br>Ma
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Silva, Arthur de Carvalho e. "Planejamento e identificação “in silico” de novos candidatos a protótipos de fármacos antitumorais." Universidade Federal de Goiás, 2015. http://repositorio.bc.ufg.br/tede/handle/tede/5989.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-25T11:32:45Z No. of bitstreams: 2 Dissertação - Arthur de Carvalho e Silva - 2015.pdf: 4860571 bytes, checksum: 89e248888020f7d914c855c172812411 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-25T11:33:41Z (GMT) No. of bitstreams: 2 Dissertação - Arthur de Carvalho e Silva - 2015.pdf: 4860571 bytes, checksum: 89e248888020f7d914c855c172812411 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<b
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Salum, Lívia de Barros. "Estudos in silico no planejamento de candidatos a novos fármacos na terapia do câncer de mama e de reposição hormonal." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-09042008-121318/.

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Os estrógenos exercem importantes efeitos fisiológicos através dos dois subtipos dos receptores de estrógeno humanos (hERs), alfa (hER?) e beta (hER?). Enquanto hER? é um importante alvo macromolecular no desenvolvimento de fármacos para o tratamento do câncer de mama, hER? é um alvo promissor no desenvolvimento de agentes terapêuticos para a terapia de reposição hormonal. O progresso no planejamento de moduladores apresentando maior potência, afinidade e seletividade, entretanto, requer a otimização múltipla de interações intermoleculares fármaco-receptor. A Química Medicinal moderna, de fort
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Silva, Bárbara Athayde Vaz Galvão da. "Aplicação de metodologias do CADD (Computer-Aided Drug Design) a um conjunto de pirrolidina carboxamidas: mapeamento do farmacóforo e planejamento de novos protótipos tuberculostáticos potenciais." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-10032013-232818/.

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A situação da tuberculose (TB) foi alterada de forma significativa pela síndrome de imunodeficiência adquirida (SIDA ou AIDS) e pelo aparecimento de novas cepas do Mycobacterium tuberculosis resistentes ao tratamento quimioterápico, que justificariam a pesquisa de novos agentes antimicobacterianos. Alvos interessantes têm emergido para o planejamento racional de novos fármacos contra a TB, particularmente, considerando processos metabólicos específicos que ocorrem durante a biossíntese da parede celular micobacteriana e que envolvem a síntese de ácidos graxos (FAS-II, fatty acid synthase). O s
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Melo, Filho Cleber Camilo de. "Planejamento e identificação de novos agentes esquistossomicidas a partir de estratégias em química medicinal." Universidade Federal de Goiás, 2014. http://repositorio.bc.ufg.br/tede/handle/tede/3614.

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Submitted by Marlene Santos (marlene.bc.ufg@gmail.com) on 2014-11-13T17:53:26Z No. of bitstreams: 2 dissertacao - Cleber Camilo de Melo Filho - 2014.pdf: 4135177 bytes, checksum: 8cda88d9da11bbe2de5d43dbb24799a9 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Jaqueline Silva (jtas29@gmail.com) on 2014-11-17T15:09:35Z (GMT) No. of bitstreams: 2 dissertacao - Cleber Camilo de Melo Filho - 2014.pdf: 4135177 bytes, checksum: 8cda88d9da11bbe2de5d43dbb24799a9 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86
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Primi, Marina Candido. "Candidatos a novos agentes tuberculostáticos: planejamento e sí­ntese de inibidores da fosfopanteteí­na adenililtransferase." Universidade de São Paulo, 2018. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11062018-113048/.

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A tuberculose (TB) é uma das maiores causas de morte por infecção no mundo, sendo que, em 2015, registraram-se 10,4 milhões de novos casos. O agente etiológico da doença, o Mycobacterium tuberculosis (Mtb), apresenta altos níveis de resistência frente aos quimioterápicos disponíveis para o tratamento da TB. Além disso, a terapia atual da doença explora poucos alvos essenciais ao Mtb. Neste sentido, explorar novos alvos, essenciais ao crescimento e sobrevivência da micobactéria é de grande interesse e poderia gerar fármacos mais efetivos, eficazes contra cepas resistentes e a forma latente da T
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Braga, Rodolpho de Campos. "Estratégias integradas em Química Medicinal para a identificação de novos compostos bioativos contra Leishmania infantum." Universidade Federal de Goiás, 2015. http://repositorio.bc.ufg.br/tede/handle/tede/6276.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-09-27T11:23:07Z No. of bitstreams: 2 Tese - Rodolpho de Campos Braga - 2015.pdf: 15048949 bytes, checksum: 8c5fe5ec8f286e33101963872c33d8d5 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-09-27T11:26:29Z (GMT) No. of bitstreams: 2 Tese - Rodolpho de Campos Braga - 2015.pdf: 15048949 bytes, checksum: 8c5fe5ec8f286e33101963872c33d8d5 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Made available
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Stevanatto, Karime Bittar. "Identificação de novos inibidores da migração celular em células de câncer de mama e próstata." Universidade de São Paulo, 2008. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-28012009-090145/.

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Câncer é a proliferação descontrolada de células anormais do organismo. As células cancerosas podem se transferir para outras partes do corpo onde passam a crescer e substituir o tecido sadio, num processo conhecido como metástase. De um total de 58 milhões de mortes ocorridas no mundo em 2007, o câncer foi responsável por 7,6 milhões. O câncer de mama é o segundo tipo de câncer mais freqüente no mundo, sendo o mais comum entre as mulheres. A cada ano, cerca de 20% dos novos casos de câncer em mulheres são de mama. No que diz respeito a valores absolutos, o câncer de próstata é o sexto tipo de
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Nascimento, Marília Nunes do. "Desenvolvimento de modelos de QSAR e planejamento de novos inibidores da enzima dUTPase de Plasmodium falciparum." Universidade Federal de Goiás, 2015. http://repositorio.bc.ufg.br/tede/handle/tede/5105.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-01-14T08:51:05Z No. of bitstreams: 2 Dissertação - Maríilia Nunes do Nascimento - 2015.pdf: 2988580 bytes, checksum: 941d336cea1a51aeb45d97702067875a (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-01-15T08:54:06Z (GMT) No. of bitstreams: 2 Dissertação - Maríilia Nunes do Nascimento - 2015.pdf: 2988580 bytes, checksum: 941d336cea1a51aeb45d97702067875a (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b8
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Bedingfield, Paul Thomas Peter. "Inhibition of malaria de novo pyrimidine biosynthesis for drug development." Thesis, University of Leeds, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.550336.

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In the absence of an effective vaccine there is ~ a considerable burden on drugs to provide protection from and treat the devastating disease, malaria. However, resistance has been seen to the majority of current antimalarials, making the continued development of new chemotherapeutics imperative. In this thesis dihydroorotate dehydrogenase (DHODH) is further examined as a potential drug target for the treatment of Plasmodium falciparum and Plasmodium vivax infection. DHODH is a key enzyme in de novo pyrimidine biosynthesis, the only pathway available to the parasites to generate vital pyrimidi
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Morais, Joana Santos Machado. "Sobre o novo em design." Master's thesis, Faculdade de Ciências Sociais e Humanas, Universidade Nova de Lisboa, 2010. http://hdl.handle.net/10362/4772.

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Dissertação de Mestrado em Ciências da Comunicação Cultura Contemporânea e Novas Tecnologias<br>Num território atravessado por Arte e Técnica, a disciplina do design é inevitavelmente impelida para o novo. Mas que tensões e afinidades se manifestam nessa pressão para a inovação? Para pensar este tema parte-se da investigação de Boris Groys sobre o Novo na economia cultural. Para Groys o novo só é possível fora do espaço profano. A convicção de que o design opera nesse mesmo espaço profano, sugere a necessidade de uma questão prévia acerca da especificidade do contexto do design. Propõe-se aqu
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Clifton, Heather A. "Computational antiviral drug design." Muncie, Ind. : Ball State University, 2009. http://cardinalscholar.bsu.edu/645.

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Kandil, Sahar. "Computer aided drug design." Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/55845/.

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Hepatitis C virus (HCV) chronic infection represents one of the major and still unresolved health problems. HCV infecting 3% of the world population, leading to chronic hepatitis, liver cirrhosis and hepatocellular carcinoma in addition to the extrahepatic manifestations. No efficient therapy exists; the standard dual treatment with peg IFN-alpha and ribavirin is effective only in 55% of the selected cases with substantial side effects in addition to the high cost. To date, there is no vaccine against HCV due to the high variability of the RNA genome. NS3 helicase is one of the non-structural
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Chavan, Archana G. "Exploring the molecular architecture of proteins| Method developments in structure prediction and design." Thesis, University of the Pacific, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3609082.

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<p> Proteins are molecular machines of life in the truest sense. Being the expressors of genotype, proteins have been a focus in structural biology. Since the first characterization and structure determination of protein molecule more than half a century ago1, our understanding of protein structure is improving only incrementally. While computational analysis and experimental techniques have helped scientist view the structural features of proteins, our concepts about protein folding remain at the level of simple hydrophobic interactions packing side-chain at the core of the protein. Furthermo
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Fonseca, Emanuella Maria Barreto 1984. "Novos inibidores de LMW-PTP e CDC25B : planejamento baseado em fragmentos moleculares com uso de métodos in silico, ensaios de inibição e cristalografia de proteínas." [s.n.], 2015. http://repositorio.unicamp.br/jspui/handle/REPOSIP/249168.

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Orientadores: Ricardo Aparicio, Munir Salomão Skaf<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química<br>Made available in DSpace on 2018-08-27T01:45:39Z (GMT). No. of bitstreams: 1 Fonseca_EmanuellaMariaBarreto_D.pdf: 13119998 bytes, checksum: 0b4e5f9502ec2b9b4e347bcd68c9e261 (MD5) Previous issue date: 2015<br>Resumo: O câncer é uma doença cuja incidência e prevalência atinge proporções alarmantes, estabelecendo-se, hoje, como um problema mundial de saúde pública. A fosforilação de proteínas é um evento dinâmico e reversível, governado pela atividade oposta de pro
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Patel, Hina. "Knowledge-Based De Novo Design using Reaction Vectors." Thesis, University of Sheffield, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515447.

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Remez, Vinogradov Nikita 1985. "Drug design at biological systems level." Doctoral thesis, Universitat Pompeu Fabra, 2016. http://hdl.handle.net/10803/396352.

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The explosion of reductionist approaches at the end of the XXth century allowed for fast and high-throughput data collection in pharmaceutical industry, but did not deliver the expected gain in drug discovery performance. Omics methodologies were able to provide large amounts of information on one-to-one cause-effect relationships, but could not explain some of the complex effects in living organisms and biological systems in general. This Thesis, performed in the premises of an emerging biotech company, represents an attempt to explore the impact of an integrative systems approach to
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Scott, Richard Kennedy. "Protein modelling and associated drug design." Thesis, University of Newcastle Upon Tyne, 1993. http://hdl.handle.net/10443/523.

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Part one covers an investigation into the secondary and tertiary structure of the protein Xylanase found in Pseudomonasfluorescens subspecies cellulosa. Part two documents the Computer Aided Design of Novel Quinazoline Antifolates for the enzyme Thyrnidylate Synthase. Partone Mature Xylanase protein consists of two distinct regions - a cellulose binding domain and a catalytic region, A and B respectively. Computer modelling of tertiary structure from primary sequence and secondary turn information proved difficult in the absence of experimental X-ray crystal data. Consequently,a series of modi
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Pinto, Wilson Cascão. "Design centrado na actividade: um novo paradigma do utilizador." Master's thesis, Universidade da Beira Interior, 2012. http://hdl.handle.net/10400.6/1452.

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Dentro da disciplina do Design é cada vez mais relevante encontrar uma metodologia capaz de aproximar os utilizadores dos seus objectos. Esta interacção é um elemento crucial para entender a escolha de uma orientação formal de um sistema projectual. Cabe ao designer encontrar ou adaptar a orientação dos seus processos de forma a acompanhar o caminho do homem e da sociedade ao longo do tempo. O Design Centrado na Actividade tem revelado um paradigma renovado entre o homem e o mundo que o rodeia. Os recentes estudos sobre a actividade humana vieram acrescentar às ideias actuais de Design
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Mukherjee, Sreya. "Applications of Molecular Modelling and Structure Based Drug Design in Drug Discovery." Scholar Commons, 2016. http://scholarcommons.usf.edu/etd/6331.

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Calcium ions have important roles in cellular processes including intracellular signaling, protein folding, enzyme activation and initiation of programmed cell death. Cells maintain low levels of calcium in their cytosol in order to regulate these processes. When activation of calcium-dependent processes is needed, cells can release calcium stored in the endoplasmic reticulum (ER) into the cytosol to initiate the processes. This can also initiate formation of plasma membrane channels that allow entry of additional calcium from the extracellular milieu. The change in calcium levels is referred
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Kotula, Agnieszka Stefania. "Toward sustainable reservoir design, application of de novo programming." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/mq23369.pdf.

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Xie, Fei. "De Novo Design of Metalloproteins with Variant Hydrophobic Cores." Bowling Green State University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1236028531.

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Wallace, James. "Structure generation and de novo design using reaction networks." Thesis, University of Sheffield, 2016. http://etheses.whiterose.ac.uk/14391/.

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This project is concerned with de novo molecular design whereby novel molecules are built in silico and evaluated against properties relevant to biological activity, such as physicochemical properties and structural similarity to active compounds. The aim is to encourage cost-effective compound design by reducing the number of molecules requiring synthesis and analysis. One of the main issues in de novo design is ensuring that the molecules generated are synthesisable. In this project, a method is developed that enables virtual synthesis using rules derived from reaction sequences. Individual
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Ahrenstedt, Lage. "Drug Eluting Hydrogels : Design, Synthesis and Evaluation." Doctoral thesis, University of Cape Town, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-36503.

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Hydrogels have successfully proved themselves useful for drug delivery applications and several delivery routes have been developed over the years. The particular interest in this work was to design, synthesise and evaluate in situ forming drug eluting hydrogels, which have the potential to ameliorate the healing of cardiovascular diseases. With this aim the anti-inflammatory and immunosuppressant drugs rapamycin (Ra) and dexamethasone (Dex) were made water soluble by conjugation with polyethylene glycol (PEG). Ra was attached pendant from the terminal of PEGs while Dex was incorporated into d
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Durrant, Jacob Devin. "Computational drug design applied to neglected disease." Diss., [La Jolla] : University of California, San Diego, 2010. http://wwwlib.umi.com/cr/ucsd/fullcit?p3404614.

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Thesis (Ph. D.)--University of California, San Diego, 2010.<br>Title from first page of PDF file (viewed June 7, 2010). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (leaves 213-239).
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Majewski, Maciej. "Implications of Structural Stability for Drug Design." Doctoral thesis, Universitat de Barcelona, 2020. http://hdl.handle.net/10803/671195.

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The relevance of structural stability in drug design has been shown by the use of DUck in virtual screening campaign, as reported previously. The method provides a fast and easy way to assess hydrogen bond-based structural stability of a complex. However, the cause and consequences of structural stability in molecular recognition remain unknown. DUck still has some limitations and requires previous knowledge about the system to be applied successfully. GENERAL OBJECTIVE: The general objective of this work is to deepen the knowledge of the role and origin of structural stability in mole
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Parrill, Abby Louise 1970. "Applications of artificial intelligence in drug design." Diss., The University of Arizona, 1996. http://hdl.handle.net/10150/290612.

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Computer-aided drug design is a rapidly growing area of research. The design process can proceed from two angles: either the three-dimensional structure of the biological target is known, or it is unknown. Thus the area of computer-aided drug design can be separated into a number of problems. One problem is determining the structure of a biomolecule from experimental data, as is done in chapter 2 for colominic acid polylactone. These studies determined that there are two helical structures consistent with spectral data A second problem is designing a ligand complementary to the three-dimension
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Jenvey, Michelle Catherine. "Structure led drug design for the pentraxins." Thesis, University of Southampton, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439382.

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Palm, Apergi Caroline. "Design and evaluation of drug delivery vehicles." Doctoral thesis, Stockholm : Department of Neurochemistry, Stockholm university, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-8256.

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Creighton, Christopher John. "Reagents and reactions for peptidomimetic drug design /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2000. http://wwwlib.umi.com/cr/ucsd/fullcit?p9970682.

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Sousa, Helena Alexandra Soares Gama de. "Drug utilization studies: Focus on questionnaire design." Dissertação, Faculdade de Medicina da Universidade do Porto, 2007. http://hdl.handle.net/10216/22094.

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Abdel-Ghany, Yasser S. "Osmotic processes as targets for drug design /." The Ohio State University, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487779439847767.

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Wei, Yaoming. "Peptide deformylase : characterization and antibacterial drug design /." The Ohio State University, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=osu148819244742765.

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Lee, Jae Hwan. "DRUG DELIVERY MICRODEVICE: DESIGN, SIMULATION, AND EXPERIMENTS." VCU Scholars Compass, 2013. http://scholarscompass.vcu.edu/etd/3100.

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Ocular diseases such as glaucoma, age-related macular degeneration (AMD), diabetic retinopathy, and retinitis pigmentosa require drug management in order to prevent blindness and affecting millions of adults in US and worldwide. There is an increasing need to develop devices for drug delivery to address ocular diseases. This research focused on an implantable ocular drug delivery device design, simulation and experiments with design requirements including constant diffusion rate, extended period of time operation, the smallest possible volume of device and reservoir. The drug delivery device c
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Sousa, Helena Alexandra Soares Gama de. "Drug utilization studies: Focus on questionnaire design." Master's thesis, Faculdade de Medicina da Universidade do Porto, 2007. http://hdl.handle.net/10216/22094.

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Dolla, William Jacob Spenner Becker Bryan R. "Drug diffusion and structural design criteria for conventional and auxetic drug-eluting stents." Diss., UMK access, 2006.

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Thesis (Ph. D.)--School of Computing and Engineering and Dept. of Chemistry. University of Missouri--Kansas City, 2006.<br>"A dissertation in engineering and chemistry." Advisor: Bryan R. Becker. Typescript. Vita. Description based on contents viewed Jan. 26, 2007; title from "catalog record" of the print edition. Includes bibliographical references (leaves 127-130). Online version of the print edition.
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Cordeiro, Raquel Corrêa. "O design de notícias para tablet e o novo papel do designer." Universidade do Estado do Rio de Janeiro, 2014. http://www.bdtd.uerj.br/tde_busca/arquivo.php?codArquivo=8028.

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Esta pesquisa traz um panorama do mercado jornalístico para tablet. Classifica as variações de publicações digitais. Mostra os hábitos de leitura em dispositivos móveis e as formas de negócios. Apresenta como o designer se posiciona nesse fluxo de trabalho. Analisa o caso do jornal O Globo, que, com produtos impressos e digitais, proporcionou entrevistas com designers de diversas mídias. Ainda há a análise de O Globo a Mais, revista exclusivamente digital.
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Müller, Roger. "Artificial enzymes: from catalytic antibodies toward de novo enzyme design /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=17897.

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Fechner, Uli. "Development and implementation of a fast de novo design method /." Aachen : Shaker, 2008. http://d-nb.info/988277492/04.

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42

Angelici, Gaetano <1979&gt. "De Novo Design of secondary structures: Synthesis and conformational studies." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2009. http://amsdottorato.unibo.it/1352/.

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Chemists have long sought to extrapolate the power of biological catalysis and recognition to synthetic systems. These efforts have focused largely on low molecular weight catalysts and receptors; however, biological systems themselves rely almost exclusively on polymers, proteins and RNA, to perform complex chemical functions. Proteins and RNA are unique in their ability to adopt compact, well-ordered conformations, and specific folding provides precise spatial orientation of the functional groups that comprise the “active site”. These features suggest that identification of new pol
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Castellucci, Nicola <1984&gt. "De Novo Design of Foldamers for Preparation of Nanostructured Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2013. http://amsdottorato.unibo.it/5413/.

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This thesis deals with the synthesis and the conformation analysis of hybrid foldamers containing the 4-carboxyoxazolidin-2-one unit or related molecules, in which an imido-type function is obtained by coupling the nitrogen of the heterocycle with the carboxylic acid moiety of the next unit. The imide group is characterized by a nitrogen atom connected to an endocyclic and an exocyclic carbonyl, which tend always to adopt the trans conformation. As a consequence of this locally constrained disposition effect, these imide-type oligomers are forced to fold in ordered conformations. The synthe
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Pan, Xiaolei. "THE SLC22 TRANSPORTER FAMILY: NOVEL INSIGHTS TO ROLES IN DRUG EFFICACY, DRUG-DRUG INTERACTIONS AND MOOD DISORDERS." VCU Scholars Compass, 2015. http://scholarscompass.vcu.edu/etd/3983.

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Numerous studies have demonstrated the impact of organic cation (OCTs; SLC22 family) and anion transporters (OATs; SLC22 family) on the efficacy and safety of clinically important therapeutics. To be specific, OCTs and OATs have been identified as determinants for uptake into and secretion from enterocytes, hepatocytes and renal proximal tubular cells, and are frequent sites of drug-drug interaction (DDI). In addition, OCTs expressed in brain are components of the low-affinity, high capacity clearance pathway (uptake-2) for biogenic monoamine neurotransmitters. As a result, OCTs may represent
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Sun, Jian. "Computer-aided drug design for influenza A virus." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B44205156.

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Skalic, Miha 1990. "Deep learning for drug design : modeling molecular shapes." Doctoral thesis, Universitat Pompeu Fabra, 2019. http://hdl.handle.net/10803/667503.

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Designing novel drugs is a complex process which requires finding molecules in a vast chemical space that bind to a specific biomolecular target and have favorable physio-chemical properties. Machine learning methods can leverage previous data and use it for new predictions helping the processes of selection of molecule candidate without relying exclusively on experiments. Particularly, deep learning can be applied to extract complex patterns from simple representations. In this work we leverage deep learning to extract patterns from three-dimensional representations of molecules. We apply cl
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Jin, Albert Yongwon. "Biologically driven molecular modeling for anticonvulsant drug design." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape10/PQDD_0007/NQ42948.pdf.

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Sun, Jian, and 孙健. "Computer-aided drug design for influenza A virus." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B44205156.

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Psaroudakis, G. "Virtual screening in drug design and model evaluation." Thesis, University of Essex, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.422234.

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Fincham, Christopher I. "Replacement of peptidic amide bonds in drug design." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239080.

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