Relevant bibliographies by topics / In silico design / Dissertations / Theses
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Dissertations / Theses on the topic 'In silico design'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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1

Amengual-Rigo, Pep. "In silico design of antibodies for biomedical applications." Doctoral thesis, Universitat de Barcelona, 2021. http://hdl.handle.net/10803/672944.

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Proteins are large macromolecules constituted by amino acids that are responsible for most of the biological processes within a cell. Proteins showing high complementary affinity may bind forming protein-protein complexes. In this context, antibodies are proteins that recognize abnormal particles in the body (known as epitopes), and are elicited by means of random recombinatory events followed by strict screening selection processes. Along their production, antibodies can be modified by mutation events leading to potent antibody variants. In this sense, there is an industrial and bi
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2

Dörr, Alexander [Verfasser]. "In Silico Approaches for Polypharmacological Drug Design / Alexander Dörr." München : Verlag Dr. Hut, 2018. http://d-nb.info/1156510287/34.

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3

Jiaxi, Zhao. "In silico design of small molecular libraries via Reinforcement learning." Thesis, Uppsala universitet, Institutionen för farmaceutisk biovetenskap, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-446959.

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During the last decade, there is an increasing interest in applying deep learning in de novo drug design. In this thesis, a tool is developed to address the specific needs for generating small library for lead optimization. The optimization of small molecules is conducted given an input scaffold with defined attachment points. Various chemical fragments are proposed by the generative model and reinforcement learning is used to guide the generation to produce a library of molecules that satisfy user-defined properties. The generation is also constrained to follow user-defined reactions which ma
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4

Enekwa, C. Denise. "In silico design of novel binding ligands for biological targets." Thesis, Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/41067.

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An in silico design algorithm has been developed to design binding ligands for protein targets of known three-dimensional structure. In this method, the binding energy of a candidate ligand is used to ascribe it a probability of binding. A sample of a virtual library of candidate ligands is then used to ascribe implicit weights to all the ligands in the library. These weights are used to obtain virtual sub-libraries which collectively carry a greater probability to bind to the target. This algorithm is presented along with validation studies on the different algorithmic components, demonstrati
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5

Thovarai, Vishal. "In silico drug design of potential novel anti malarial agents /." Online version of thesis, 2009. http://hdl.handle.net/1850/8689.

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6

Trist, Iuni Margaret Laura. "In silico design of novel inhibitors of dengue virus replication." Thesis, Cardiff University, 2014. http://orca.cf.ac.uk/71338/.

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Dengue virus (DENV) is a health burden responsible of 50-100 million new cases and 22,000 deaths per year and its four serotypes are worryingly spreading out of the endemic regions. Current therapy is symptomatic, making antiviral research on DENV an unmet need. Vaccine development is more challenging than expected, so the development of anti-DENV drugs is particularly important for infection management. DENV is a positive sense single stranded RNA virus that replicates within cells exploiting both host and viral enzymes to replicate. Based on the hypothesis that DENV infection can be stopped
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7

Amrouche, Hedi. "In silico design of metal organic frameworks for greenhouse gas capture." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/in-silico-design-of-metal-organic-frameworks-for-greenhouse-gas-capture(53acdbff-69ad-43fc-94a5-2c0e632994e0).html.

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The present thesis proposes to explore the potential of Zeolitic Imidazolate Framework ZIFs for CO2 capture applications in the conditions required by the Pressure Swing Adsorption separations process. Molecular modelling methods, combining Monte Carlo, Density Functional Theory and ab-initio simulations, were employed to mimic pure and mixture gas adsorption in ZIF materials. A transferable Force Field specifically developed for ZIFs materials is used to characterize a large variety of frameworks. Theses studies enable us to better understand the phenomena acting during adsorption process. Th
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8

Elkaïm, Judith. "Drug design in silico : criblage virtuel de protéines à visée thérapeutique." Thesis, Bordeaux 1, 2011. http://www.theses.fr/2011BOR14444/document.

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Les processus qui mènent à la découverte de nouveaux médicaments sont longs et fastidieux, et les taux de succès sont relativement faibles. L’identification de candidats par le biais de tests expérimentaux s’avère coûteuse, et nécessite de connaître en profondeur les mécanismes d'action de la protéine visée afin de mettre en place des essais efficaces. Le criblage virtuel peut considérablement accélérer ces processus en permettant une évaluation rapide de chimiothèques de plusieurs milliers de molécules afin de déterminer lesquelles sont les plus susceptibles de se lier à une cible. Ces derniè
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9

Gutierrez, Rafael. "Computational Design of Nanomaterials." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-194029.

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The development of materials with tailored functionalities and with continuously shrinking linear dimensions towards (and below) the nanoscale is not only going to revolutionize state of the art fabrication technologies, but also the computational methodologies used to model the materials properties. Specifically, atomistic methodologies are becoming increasingly relevant in the field of materials science as a fundamental tool in gaining understanding on as well as for pre-designing (in silico material design) the behavior of nanoscale materials in response to external stimuli. The major lo
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10

Mazzolari, A. "IN SILICO APPROACHES IN DRUG DESIGN AND DEVELOPMENT: APPLICATIONS TO RATIONAL LIGAND DESIGN AND METABOLISM PREDICTION." Doctoral thesis, Università degli Studi di Milano, 2015. http://hdl.handle.net/2434/347523.

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In the last decades, the applications of computational methods in medicinal chemistry have experienced significant changes which have incredibly expanded their approaches, and more importantly their objectives. The overall aim of the present research project is to explore the different fields of the modelling studies by using well-known computational methods as well as different and innovative techniques. Indeed, computational methods traditionally consisted in ligand-based and the structure-based approaches substantially aimed at optimizing the ligand structure in terms of affinity, potenc
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11

Rücker, Pia Maria [Verfasser], and Heinrich [Akademischer Betreuer] Sticht. "In silico Studies of Viral Proteins : Structure, Design, and Dynamics = In-silico-Studien viraler Proteine / Pia Maria Rücker. Betreuer: Heinrich Sticht." Erlangen : Universitätsbibliothek der Universität Erlangen-Nürnberg, 2012. http://d-nb.info/1019250631/34.

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12

Mares-Samano, Sergio. "In silico design of potential modulators of ABCB1 and ABCG2 transport activity." Thesis, University of Manchester, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.525902.

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Molecular modelling techniques were implemented to identify potential modulators of ABCB1 and ABCG2 targeted to the nucleotide-binding domains (NBDs) and to predict, at the molecular level, putative mechanisms of ligand-transporter interaction. Three-dimensional models of the NBDs of ABCB1 and ABCG2 were constructed by homology modelling. Stereochemical robustness and functional validity of models were demonstrated by accurately correlating the docking characteristics of a series of flavonoids and steroids with the findings of reported in vitro functional studies. Homology models were subseque
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13

Coelho, Wilian Augusto Cortopassi. "Epigenetic mechanisms in silico : understanding demethylation and rational design of bromodomain inhibitors." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:e4d61423-497d-46b3-b117-9ab5fd13fd8a.

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Histone octamer proteins are crucial for DNA packaging and storage in the confined space of the cell nucleus. Epigenetic post-translational modifications to specific histone monomers facilitate changes in chromatin flexibility that are necessary for access by transcription machinery, and therefore have control over gene expression. Targeting enzymes that regulate these powerful modifications has been established as a promising strategy in the treatments of some diseases, such as cancer, male infertility and adult obesity. The work presented in this thesis aims to shed light on the mode of acti
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14

Delgado, Soler Laura. "Optimització in silico de compostos antitumorals." Doctoral thesis, Universitat de Barcelona, 2011. http://hdl.handle.net/10803/32013.

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La medicina personalitzada i les teràpies dirigides són, avui dia, estratègies emergents en les companyies farmacèutiques. L’objectiu global, a llarg termini, és desenvolupar tractaments dirigits cap a mecanismes moleculars desregulats únicament en les cèl•lules afectades, reduint així els problemes de toxicitat d’aquests compostos. Aquest procés és llarg i costós però la introducció de les tècniques de disseny racional de fàrmacs ha permès reduir de manera considerable el temps d’identificació de molècules actives, agilitzant així les etapes inicials. Les teràpies antitumorals dirigides a pr
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Cañellas, Fontanilles Marina. "In silico molecular modelling and design of heme-containing peroxidases for industrial applications." Doctoral thesis, Universitat de Barcelona, 2018. http://hdl.handle.net/10803/662615.

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It is widely known that the development of modern chemistry and the consequent world industrialization have improved our quality of life to unimaginable levels. However, these advances have come with a high cost, causing environmental, health and societal concerns. As a consequence, during the past two decades a growing need has appeared to update the traditional chemistry industry processes towards greener and efficient alternatives. Along these lines, the use of enzymes has shown to be a suitable alternative to conventional industrial chemical processes. Enzymes are life-essential proteins t
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16

Dantas, Gautam. "In silico protein evolution by intelligent design : creating new and improved protein structures /." Thesis, Connect to this title online; UW restricted, 2005. http://hdl.handle.net/1773/9236.

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17

Cochrane, Wolf. "In silico synthesis of analogous lead libraries for drug design by molecular enumeration." Diss., Pretoria : [s.n.], 2007. http://upetd.up.ac.za/thesis/available/etd-04212008-135220/.

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18

Watkins, Andrew M. "An in silico pipeline for the design of peptidomimetic protein-protein interaction inhibitors." Thesis, New York University, 2016. http://pqdtopen.proquest.com/#viewpdf?dispub=10188557.

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<p> Protein-protein interactions have historically been branded &ldquo;undruggable&rdquo; due to their intrinsic challenges above and beyond protein-small molecule interactions. Incrementally, system after system has been approached by a variety of specialized design strategies. Still, the vast majority of interactions are intractable, and the profusion of individualized strategies leave few general approaches that might be able to extend to recalcitrant systems. </p><p> The ecosystem of tools available for developing inhibitors of protein-protein interactions suggests a potential modular st
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19

Matlebjane, Dikeledi M. A. "In vitro efficacy assessment of targeted antimalarial drugs synthesized following in silico design." Diss., University of Pretoria, 2017. http://hdl.handle.net/2263/63045.

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Malaria is a major public health problem that affects millions of lives globally. The increased burden of malaria requires new interventions that will address the eradication of the disease. Current interventions include vector control by using insecticide-treated bed nets and indoor residual spraying, and antimalarial drugs to control the parasite. Parasite resistance has been reported for the currently used effective antimalarial drugs. To pre-empt the impact of parasite resistance a continued development of new antimalarial drugs that have novel mechanisms of action should be pursued.
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Checa, Ruano Luis. "Structure-based design of antiviral drugs against respiratory viruses using in silico approaches." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS0743.pdf.

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Les interactions protéine-protéine (IPP) jouent un rôle crucial dans de nombreuses voies biologiques et sont de plus en plus explorées en tant que cibles thérapeutiques potentielles, notamment pour le traitement des maladies infectieuses. Cependant, la conception de petites molécules modulatrices pour les IPP reste un défi, car les interfaces des IPP n'ont pas évolué pour lier des petites molécules comme les cibles thérapeutiques conventionnelles telles que les enzymes ou les récepteurs membranaires. Par conséquent, la preuve de leur drugabilité doit être apportée au cas par cas. Dans ce conte
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21

Montes, Matthieu. "Développement et applications de méthodes de drug-design et de criblage in silico." Paris 5, 2007. http://www.theses.fr/2007PA05P611.

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Les méthodes de criblage in silico basées sur la structure du récepteur sont utilisées pour faciliter la découverte de nouvelles molécules à visée thérapeutique. En utilisant différents outils de docking/scoring, nous avons optimisé un protocole de criblage hiérarchique développé au laboratoire. Ce nouveau protocole a été validé et optimisé pour différentes protéines aux propriétés structurales et physicochimiques très diverses puis appliqué sur deux cibles ayant un rôle déterminant dans différents cancers, la phosphatase à double spécificité CDC25 et le protéasome 20S. En utilisant des chimio
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Rahman, A. k. m. Azadur. "In silico design and biological evaluation of benzofused polyamides targeting G-quadruplex DNA structures." Thesis, King's College London (University of London), 2016. https://kclpure.kcl.ac.uk/portal/en/theses/in-silico-design-and-biological-evaluation-of-benzofused-polyamides-targeting-gquadruplex-dna-structures(6468cc40-b35c-4d82-b56f-f9951718e52f).html.

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Guanine-rich nucleic acids can fold into distinctive four-stranded G-quadruplex structures which are found in telomeric DNA repeats as well as in sequences in the promoter and other regulatory regions of genes, especially those involved in cellular proliferation. Small molecules that can selectively bind and stabilize the G-quadruplex structure have become of significant interest to researchers, and are gaining momentum as a possible new class of anticancer agents. This project was based on a previously reported series of novel biaryl polyamides with significant selectively toward G-quadruplex
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23

Sala, Argüello Esther. "In silico methodologies for the design of functional foods that can prevent cardiovascular diseases." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/33626.

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La indústria alimentària incorpora als aliments extractes d’origen natural rics en molècules bioactives amb la finalitat de convertir-los en aliments funcionals, és a dir, que tinguin propietats beneficioses per a la salut més enllà del seu valor nutricional. Un dels principals reptes és millorar l'eficiència en la selecció de nous compostos bioactius per accelerar el desenvolupament de nous aliments funcionals. Les tècniques computacionals, com ara el cribratge virtual, poden exercir un paper essencial en la fase inicial del descobriment de noves substàncies bioactives. Durant la tesi s’han d
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Aldib, Iyas. "Rational drug design approach of the myeloperoxidase inhibition: From in silico to pharmacological activity." Doctoral thesis, Universite Libre de Bruxelles, 2016. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/241515.

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1. SUMMARYMyeloperoxidase (MPO) which belongs to the peroxidase family, is found in mammalian neutrophils. This heme enzyme contributes to the production of (pseudo)halogenous acid such as HOCl which oxidizes proteins, cell membrane, DNA and RNA causing death for the pathogens. It has an antimicrobial effect due to HOCl secreting inside the phagosomes of the neutrophils, whereas it will be released outside neutrophils causing oxidative damages for the host tissues. Proteins, lipids, lipoproteins, DNA and RNA are potential targets of the MPO resulting in several chronic syndromes. Many research
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Durdagi, Serdar [Verfasser]. "In silico drug design studies of bioactive cannabinoid and [60]fullerene derivatives / Serdar Durdagi." Berlin : Freie Universität Berlin, 2009. http://d-nb.info/1023624370/34.

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Jones, Leighton Owen. "In silico design and synthesis of small-molecule intrinsic organic semiconductors for organic electronics." Thesis, University of Leeds, 2017. http://etheses.whiterose.ac.uk/17841/.

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On a global scale, the mass production of organic semiconductors for electronic applications in flexible display technology, among others, is linked to both research and consumer demand. To overcome challenges, the fabrication of the organic electronic devices has moved from high cost small-molecule vapour-phase deposition type techniques, to relatively low cost solution processing of the organic thin film transistors (OTFTs). Initial studies in this work focused on the modelling, prediction and synthesis of two dimensional planar structures. These studies probed the isomeric structures of pen
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Pikalyova, Regina. "Chémoinformatique des chimiothèques à codage ADN : design, génération in silico, gestion, analyse, et comparaison." Electronic Thesis or Diss., Strasbourg, 2024. http://www.theses.fr/2024STRAF032.

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Cette thèse est dédiée à la génération de l'espace virtuel de 2.5K chimiothèques codées par ADN et à leur analyse chémoinformatique détaillée par structures et propriétés. Des méthodologies basées sur GTM permettant de comparer rapidement et de sélectionner les chimiothèques DEL optimales parmi des milliers de possibilités en fonction de la similarité structurelle ou par propriétés par rapport à une base de données de référence ont été développées. Le problème de l'énumération combinatoire des composés a été abordé en développant un modèle d’apprentissage
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Detta, Elena. "Target-based Design, Structural Optimization and Characterization of Novel Hepatitis B Virus Capsid Assembly Modulators." Doctoral thesis, Universitat Rovira i Virgili, 2021. http://hdl.handle.net/10803/672214.

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L’hepatitis B crònica és una infecció hepàtica causada pel virus de l’hepatitis B (VHB). Tot i la disponibilitat d'una vacuna profilàctica, la infecció pel VHB continua sent un greu problema de salut mundial amb més de 250 milions de portadors a tot el món. Actualment, la infecció pel VHB es tracta amb anàlegs de nucleòs(t)id (NUC) i amb teràpia basada en interferó (IFN-α), que no proporcionen una cura útil. Per tant, hi ha una necessitat significativa de noves teràpies destinades a l’erradicació completa del virus dels hepatòcits infectats. Recentment s’ha reconegut que les molècules petites
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Teng, Carolyn. "A 3-Dimensional In Silico Test Bed for Radiofrequency Ablation Catheter Design Evaluation and Optimization." DigitalCommons@CalPoly, 2019. https://digitalcommons.calpoly.edu/theses/2076.

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Atrial fibrillation (AF) is the disordered activation of the atrial myocardium, which is a major cause of stroke. Currently, the most effective, minimally traumatic treatment for AF is percutaneous catheter ablation to isolate arrhythmogenic areas from the rest of the atrium. The standard in vitro evaluation of ablation catheters through lesion studies is a resource intensive effort due to tissue variability and visual measurement methods, necessitating large sample sizes and multiple prototype builds. A computational test bed for ablation catheter evaluation was built in SolidWorks® using the
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Ahmad, Shah Masood. "Filling the Structure-Reactivity Gap: in silico approaches to rationalize the design of molecular catalysts." Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3422346.

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The design of molecular catalysts is an ambitious task implying the fundamental issue of relating the molecular structure to the reactivity, i.e., to the catalytic activity. The rationalization of the experimental data is often not straightforward and mechanistic schemes are not transferrable when the conditions of the process are changed or the catalyst is modified even slightly. Computer-aided investigations proved to be a more and more valid support in the last decade, but in most of the cases the aim is limited to investigate in detail the catalytic mechanism of a specific reaction and no
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Chang, Cheng. "In silico approaches for studying transporter and receptor structure-activity relationships." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1117553995.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xvii, 271 p.; also includes graphics. Includes bibliographical references (p. 245-269). Available online via OhioLINK's ETD Center
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Kavanagh, Madeline. "The Rational Design of LRRK2 Inhibitors for Parkinson's Disease." Thesis, The University of Sydney, 2013. http://hdl.handle.net/2123/9762.

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Parkinson’s disease is a chronic neurodegenerative disorder that affects 1-2% of the world’s population over the age of 65. Current treatments that reduce the severity of symptoms cause numerous side-effects and lose efficacy over the course of disease progression. Leucine-rich repeat kinase 2 (LRRK2) is a novel drug target for the development of disease modifying therapeutics for Parkinson’s disease. LRRK2 mutants have elevated kinase activity and, as such, chemical inhibitors have therapeutic potential. The physiological benefits that arise from chemically inhibiting LRRK2 have been proven t
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Toussaint, Nora Christina [Verfasser], and Oliver [Akademischer Betreuer] Kohlbacher. "New approaches to in silico design of epitope-based vaccines / Nora Christina Toussaint ; Betreuer: Oliver Kohlbacher." Tübingen : Universitätsbibliothek Tübingen, 2011. http://d-nb.info/1162699108/34.

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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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Rivas, Santos Pep. "Design and synthesis of engineered peptides to target undruggable PPIs: from in silico to in vitro studies." Doctoral thesis, Universitat de Barcelona, 2019. http://hdl.handle.net/10803/668150.

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Major unsolved diseases such as Cancer, cardiopathies or neurodegenerative disorders are frequently related with the malunction of complex protein networks. These networks are integrated by the interaction of multiple proteins that in case of a misregulation can trigger an undesired effect. Therefore, disruption of protein-protein interactions (PPIs), that are involucrated in a protein signalling cascade which is relevant for a particular diseases, is a hot topic in pharmaceutical industry. Unfortunately, traditional small molecules have been found to not be the most suitable inhibitiors of th
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Jayakody, Ranga S. "In silico investigation of the mechanism of ricin-catalysed depurination reaction and design of novel ricin inhibitors." Doctoral thesis, University of Cape Town, 2012. http://hdl.handle.net/11427/12021.

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Includes abstract.<br>Includes bibliographical references.<br>Ricin is a dimeric enzyme found in the castor bean plant. It is extremely toxic with a fatal dose for humans ranging from 0.1-1.0 ug/kg. This has lead to its use as a biological weapon. Cell death is caused when ricin ceases the protein synthesis by removing a specific adenine (A-4324) of the GAGA tetra loop of 28S ribosomal RNA. Despite this destructive feature, ricin has been touted as a potential therapeutic agent where applications such as immunotoxins to treat cancer, AIDS and other diseases are actively being pursued. However,
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Sharp, Amanda Kristine. "Probing Orthologue and Isoform Specific Inhibition of Kinases using In Silico Strategies: Perspectives for Improved Drug Design." Thesis, Virginia Tech, 2020. http://hdl.handle.net/10919/98471.

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Kinases are involved in a multitude of signaling pathways, such as cellular growth, proliferation, and apoptosis, and have been discovered to be important in numerous diseases including cancer, Alzheimer's disease, cardiovascular health, rheumatoid arthritis, and fibrosis. Due to the involvement in a wide variety of disease types, kinases have been studied for exploitation and use as targets for therapeutics. There are many limitations with developing kinase target therapeutics due to the high similarity of kinase active site composition, making the utilization of new techniques to determine k
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Erlebach, Andreas [Verfasser], Marek [Gutachter] Sierka, Petr [Gutachter] Nachtigall, and Stefanie [Gutachter] Gräfe. "Methods for in silico design of innovative materials / Andreas Erlebach ; Gutachter: Marek Sierka, Petr Nachtigall, Stefanie Gräfe." Jena : Friedrich-Schiller-Universität Jena, 2019. http://d-nb.info/1207156019/34.

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Jaitly, Tanushree [Verfasser], Gonzalez Julio [Akademischer Betreuer] Vera, and Leila [Gutachter] Taher. "In-Silico Design of an Anti-Cancer Vaccine / Tanushree Jaitly ; Gutachter: Leila Taher ; Betreuer: Julio Vera Gonzalez." Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2020. http://d-nb.info/1213979048/34.

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Rayar, Anita-Marie. "In silico drug design et chimie médicinale : développement de nouvelles molécules coumariniques, sélectives de la cyclooxygénase-2." Thesis, Paris, CNAM, 2017. http://www.theses.fr/2017CNAM1085/document.

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L’inflammation est un phénomène affectant des millions de personnes à travers le monde. Il existe une grande variété de médiateurs inflammatoires impliqués dans différentes fonctions biologiques, dont la cyclooxygénase-2. Bien que de nombreux inhibiteurs sélectifs de la COX-2 aient été développés et commercialisés, ceux-ci présentent des effets secondaires dont la gravité a entraîné, dans certains cas, l'arrêt de leur commercialisation.De nos jours, les méthodes in silico sont de plus en plus employées dans les stratégies de découverte de nouvelles molécules à visée thérapeutique. Au cours de
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López, González Alejandro. "In silico strategies for the design of RNA binders: focus on nucleotide repeat expansion disorders and HIV-1." Doctoral thesis, Universitat Ramon Llull, 2016. http://hdl.handle.net/10803/369297.

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Tradicionalment, el disseny de fàrmacs s’ha basat en utilitzar molècules per tractar dianes biològiques clau o en una via metabòlica concreta, típicament proteïnes. No obstant, aquest paradigma està evolucionant de forma que el problema a resoldre no es troba només en entendre l’activació o inactivació de proteïnes sinó en controlar la maquinària interna que utilitza la cèl·lula per produir aquestes proteïnes. De la mateixa manera, les malalties conegudes com a minoritàries tenen els seus orígens en la genètica, i la utilització de proteïnes com a diana terapèutica ha esdevingut insuficient.
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42

Kolodzik, Adrian [Verfasser], and Matthias [Akademischer Betreuer] Rarey. "In silico modeling of small molecules and design of eIF-5A activation inhibitors / Adrian Kolodzik. Betreuer: Matthias Rarey." Hamburg : Staats- und Universitätsbibliothek Hamburg, 2014. http://d-nb.info/1064076947/34.

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43

Silva, Vinicius Barreto da. "Modelagem molecular, síntese e avaliação da atividade biológica de potenciais antineoplásicos com a proteína hnRNP K e culturas de células tumorais." Universidade de São Paulo, 2011. http://www.teses.usp.br/teses/disponiveis/60/60136/tde-24092011-000316/.

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A proteína hnRNP K é conhecida por seu papel nos múltiplos processos que compõe a expressão gênica, incluindo funções nos estágios de splicing, transcrição e tradução, desempenhadas, principalmente, através da ligação de seus domínios KH a nucleotídeos. A ativação inadequada da hnRNP K tem relação direta com a gênese de alguns tipos de câncer, sobretudo de cabeça e pescoço, mama e colo-retal, evidenciando a mesma como um atrativo alvo molecular para o desenvolvimento de novos fármacos antineoplásicos. Com o auxílio de técnicas in silico, foram identificados dois compostos orgânicos, um deriva
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44

Monge, Aurélien. "Création et utilisation de chimiothèques optimisées pour la recherche in silico de nouveaux composés bioactifs." Phd thesis, Université d'Orléans, 2006. http://tel.archives-ouvertes.fr/tel-00122995.

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Le choix des molécules à tester joue un rôle essentiel dans le succès d'un criblage destiné à identifier de nouveaux composés bioactifs. Les deux étapes importantes dans la préparation des molécules pour le criblage sont le choix de l'espace chimique à considérer et la sélection des molécules pertinentes dans cet espace.<br />Idéalement la préparation des composés destinés au criblage devrait se faire grâce à un logiciel dédié à cette problématique. Il n'existe cependant aucun logiciel qui soit complètement adapté. Nous avons donc entrepris le développement d'un logiciel de ce type : Screening
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Kellett, Kathryn Emily. "Development of chemical sensors for rapid identification of amphetamine-related new psychoactive substances." Thesis, University of Hertfordshire, 2017. http://hdl.handle.net/2299/17686.

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A molecular receptor for mephedrone, an amphetamine-like NPS, was developed using host-guest chemistry and pharmacophoric design. The in-field detection of new psychoactive substances (NPS) is an area that has garnered considerable attention in the last few years. With the continuously expanding number of NPS on the market, traditional detection mechanisms lack the selectivity needed. In this project a new methodology has been developed for the design of host molecules for use in in-field detection, based on biomimetic design. To understand what a sensory molecular needs to be selective agains
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Michielan, Lisa. "Advance Methodologies in Linear and Nonlinear Quantitative Structure-Activity Relationships (QSARs): from Drug Design to In Silico Toxicology Applications." Doctoral thesis, Università degli studi di Padova, 2010. http://hdl.handle.net/11577/3422242.

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Novel computational strategies are continuously being demanded by the pharmaceutical industry to assist, improve and speed up the drug discovery process. In this scenario chemoinformatics provide reliable mathematical tools to derive quantitative structure-activity relationships (QSARs), able to describe the correlation between molecular descriptors and various experimental profiles of the compounds. In the last years, nonlinear machine learning approaches have demonstrated a noteworthy predictive capability in several QSAR applications, confirming their superiority over the traditional linear
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Morizzo, Erika. "G Protein-Coupled Receptors as Potential Drug Target: From Receptor Topology to Rational Drug Design, an in-silico Approach." Doctoral thesis, Università degli studi di Padova, 2009. http://hdl.handle.net/11577/3426081.

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G protein-coupled receptors (GPCRs) constitute a very large family of heptahelical, integral membrane proteins that mediate a wide variety of physiological processes, ranging from the transmission of the light and odorant signals to the mediation of neurotransmission and hormonal actions. GPCRs are dysfunctional or deregulated in several human diseases and are estimated to be the target of more than 40% of drugs used in clinical medicine today. The crystal structures of rhodopsin and the recent published crystal structures of beta-adrenergic receptors and human A2A Adrenergic Receptor pr
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Patient, Guillaume. "Étude in silico de la structure et des interactions protéine-ligand de FFA4 à des fins de Drug Design." Electronic Thesis or Diss., Université de Lille (2022-....), 2024. http://www.theses.fr/2024ULILS073.

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Les récepteurs couplés aux protéines G (GPCR) sont des cibles médicamenteuses importantes, représentant 35 % du total des cibles médicamenteuses approuvées. Ces récepteurs sont des protéines transmembranaires impliquées dans la signalisation cellulaire de stimuli externes (hormones, neurotransmetteurs, ions...) et induisent l'activation de la protéine G associée via l'échange GDP/GTP. Au cours des 20 dernières années, des RCPG désorphanisés ont été mis en évidence comme étant actifs dans le métabolisme des lipides : des études ont montré que la modulation de l'activité du GPR 120 (FFA4), princ
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Baccouche, Rym. "Conception de ligands protéiques artificiels par ingénierie moléculaire in silico." Phd thesis, Université René Descartes - Paris V, 2012. http://tel.archives-ouvertes.fr/tel-00807525.

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Les travaux réalisés portent sur la conception de ligands protéiques capables de cibler le site catalytique des métalloprotéases matricielles (MMPs) grâce à une méthode d'ingénierie développée au laboratoire qui repose sur le greffage de motifs fonctionnels. Le motif fonctionnel choisi correspond aux 4 résidus N-terminaux du TIMP-2, un inhibiteur naturel des MMPs. Des plates-formes protéiques possédant des motifs d'acides aminés dans une topologie similaire à celle du motif de référence dans le complexe TIMP-2/MMP-14 ont été identifiées par criblage systématique de la PDB à l'aide du logiciel
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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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