Relevant bibliographies by topics / Virtual screening; Drug discovery / Dissertations / Theses
To see the other types of publications on this topic, follow the link: Virtual screening; Drug discovery.

Dissertations / Theses on the topic 'Virtual screening; Drug discovery'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Virtual screening; Drug discovery.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Ebejer, Jean-Paul. "Data driven approaches to improve the drug discovery process : a virtual screening quest in drug discovery." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:96d73300-f767-4ed6-8dda-a13a4aeb40e0.

Full text
Abstract:
Drug discovery has witnessed an increase in the application of in silico methods to complement existing in vitro and in vivo experiments, in an attempt to 'fail fast' and reduce the high attrition rates of clinical phases. Computer algorithms have been successfully employed for many tasks including biological target selection, hit identification, lead optimization, binding affinity determination, ADME and toxicity prediction, side-effect prediction, drug repurposing, and, in general, to direct experimental work. This thesis describes a multifaceted approach to virtual screening, to computation
APA, Harvard, Vancouver, ISO, and other styles
2

Totrov, Maxim. "Computational studies on protein-ligand docking." Thesis, Open University, 1999. http://oro.open.ac.uk/58005/.

Full text
Abstract:
This thesis describes the development and refinement of a number of techniques for molecular docking and ligand database screening, as well as the application of these techniques to predict the structures of several protein-ligand complexes and to discover novel ligands of an important receptor protein. Global energy optimisation by Monte-Carlo minimisation in internal co-ordinates was used to predict bound conformations of eight protein-ligand complexes. Experimental X-ray crystallography structures became available after the predictions were made. Comparison with the X-ray structures showed
APA, Harvard, Vancouver, ISO, and other styles
3

Evans, Matthew Darold. "Drug candidate discovery by high-throughput virtual screening of protein binding sites /." Diss., Digital Dissertations Database. Restricted to UC campuses, 2006. http://uclibs.org/PID/11984.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Reynolds, Jonathan James. "Structure-based drug discovery against a novel antimalarial drug target, S-adenosylmethionine decarboxylase/ornithine decarboxylase." Diss., University of Pretoria, 2012. http://hdl.handle.net/2263/27172.

Full text
Abstract:
Malaria is one of the most life-threatening diseases affecting mankind, with over 3 billion people being at risk of infection, with most of these people living in Africa, South America and Asia. As the malaria parasite is rapidly becoming resistant to many of the possible treatments on the market, it is of upmost importance to identify new possible drug targets and describe drugs against these that are inexpensive, easy to manufacture and have a long shelf-life in order to combat malaria. One such target is the polyamine pathway. The polyamines putrescine, spermidine, and spermine are crucial
APA, Harvard, Vancouver, ISO, and other styles
5

Pevzner, Yuri. "Development and application of web-based open source drug discovery platforms." Scholar Commons, 2015. https://scholarcommons.usf.edu/etd/5550.

Full text
Abstract:
Computational modeling approaches have lately been earning their place as viable tools in drug discovery. Research efforts more often include computational component and the usage of the scientific software is commonplace at more stages of the drug discovery pipeline. However, as software takes on more responsibility and the computational methods grow more involved, the gap grows between research entities that have the means to maintain the necessary computational infrastructure and those that lack the technical expertise or financial means to obtain and include computational component in thei
APA, Harvard, Vancouver, ISO, and other styles
6

Lindh, Martin. "Computational Modelling in Drug Discovery : Application of Structure-Based Drug Design, Conformal Prediction and Evaluation of Virtual Screening." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328505.

Full text
Abstract:
Structure-based drug design and virtual screening are areas of computational medicinal chemistry that use 3D models of target proteins. It is important to develop better methods in this field with the aim of increasing the speed and quality of early stage drug discovery. The first part of this thesis focuses on the application of structure-based drug design in the search for inhibitors for the protein 1-deoxy-D-xylulose-5-phosphate reductoisomerase (DXR), one of the enzymes in the DOXP/MEP synthetic pathway. This pathway is found in many bacteria (such as Mycobacterium tuberculosis) and in the
APA, Harvard, Vancouver, ISO, and other styles
7

Cereto, Massagué Adrià. "Development of tools for in silico drug discovery." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/454678.

Full text
Abstract:
El cribratge virtual és un mètode quimioinformàtic que consisteix en cribrar molècules bioactives de grans bases de dades de molècules petites. Això permet als investigadors d’estalviar-se el cost de provar experimentalment cents o milers de compostos candidats, reduïnt-ne el nombre fins a quantitats manejables. Per a la validació dels mètodes de cribratge virtual calen biblioteques de molècules cimbell. El programari DecoyFinder fou desenvolupat com a aplicació gràfica de fàcil ús per a la construcció de biblioteques de molècules cimbell, i fou posteriorment ampliat amb les troballes de recer
APA, Harvard, Vancouver, ISO, and other styles
8

Jacobsson, Micael. "Structure-Based Virtual Screening : New Methods and Applications in Infectious Diseases." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-9302.

Full text
Abstract:
A drug discovery project typically starts with a pharmacological hypothesis: that the modulation of a specific molecular biological mechanism would be beneficial in the treatment of the targeted disease. In a small-molecule project, the next step is to identify hits, i.e. molecules that can effect this modulation. These hits are subsequently expanded into hit series, which are optimised with respect to pharmacodynamic and pharmacokinetic properties, through medicinal chemistry. Finally, a drug candidate is clinically developed into a new drug. This thesis concerns the use of structure-based vi
APA, Harvard, Vancouver, ISO, and other styles
9

Thorman, Alexander W. "Rational Design of Novel BCL2A1 Inhibitors for Treatment of Autoimmune Diseases: An Integration of Virtual Screening, Transcriptomics and Protein Biophysics." University of Cincinnati / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1543580409766192.

Full text
APA, Harvard, Vancouver, ISO, and other styles
10

Chee, Xavier. "Rational development of new inhibitors of lipoteichoic acid synthase." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/269766.

Full text
Abstract:
Staphyloccocus aureus is an opportunisitic pathogen that causes soft skin and tissue infections (SSTI) such as endocarditis, osteomyelitis and meningitis. In recent years, the re-emergence of antibiotic-resistant S. aureus such as MRSA presents a formidable challenge for infection management worldwide. Amidst this global epidemic of antimicrobial resistance, several research efforts have turned their focus towards exploiting the cell-wall biosynthesis pathway for novel anti-bacterial targets. Recently, the lipoteichoic acid (LTA) biosynthesis pathway has emerged as a potential anti-bacterial t
APA, Harvard, Vancouver, ISO, and other styles
11

Lundborg, Magnus. "Computer-Assisted Carbohydrate Structural Studies and Drug Discovery." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-56411.

Full text
Abstract:
Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. NMR spectroscopy is an advanced method that can be used to examine carbohydrates at the atomic level, but full assignments of the signals require much work. Reliable automation of this process would be of great help. Herein studies of Escherichia coli O-an
APA, Harvard, Vancouver, ISO, and other styles
12

Mahasenan, Kiran V. "Discovery of novel small molecule enzyme inhibitors and receptor modulators through structure-based computational design." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1332367560.

Full text
APA, Harvard, Vancouver, ISO, and other styles
13

Ojeda, Montes María José. "Computational approaches for the characterization of the Dipeptidyl Peptidase IV inhibition: Applications to drug discovery, drug design and binding site similarity." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/456381.

Full text
Abstract:
La inhibició de l'enzim dipeptidil peptidasa IV (DPP-IV) ha emergit durant les últimes dècades com un dels tractaments més efectius per a la diabetis mellitus tipus II gràcies al seu baix risc hipoglucèmic i al manteniment del pes corporal. Els estudis d'anàlisi de relació estructura-activitat i els protocols de cribratge virtual s'han fet servir per explicar com els lligands interactuen amb el lloc d'unió de la DPP-IV i cercar en extenses bases de dades de compostos de baix pes molecular per tal de trobar nous inhibidors de DPP-IV. Per tant, la tesi doctoral s'ha centrat en: (a) la caracte
APA, Harvard, Vancouver, ISO, and other styles
14

Santiago, Daniel Navarrete. "Use and Development of Computational Tools in Drug Discovery: From Small Molecules to Cyclic Peptides." Scholar Commons, 2012. http://scholarcommons.usf.edu/etd/4398.

Full text
Abstract:
The scope of this work focuses on computationally modeling compounds with protein structures. While the impetus of drug discovery is the innovation of new therapeutic molecules, it also involves distinguishing molecules that would not be an effective drug. This can be achieved by inventing new tools or by refining old tools. Virtual screening (VS, also called docking), the computational modeling of a molecule in a receptor structure, is a staple in predicting a molecule's affinity for an intended target. In our Virtual Target Screening system (also called inverse-docking), VS is used to fin
APA, Harvard, Vancouver, ISO, and other styles
15

Suh, Caitlin D. "The Use of High-Throughput Virtual Screening Software in the Proposal of A Novel Treatment for Congenital Heart Defects." Scholarship @ Claremont, 2019. https://scholarship.claremont.edu/cmc_theses/2260.

Full text
Abstract:
Conventional screening of potential drug candidates through wet lab affinity experiments using libraries of thousands of modified molecules is time and resource consuming, along with the fact that it contributes to the widening time gap between the discovery of disease-causing mutations and the implementation of resulting novel treatments. It is necessary to explore whether the preliminary use of high-throughput virtual screening (HTVS) software such as PyRx will curb both the time and money spent in discovering novel treatments for diseases such as congenital heart defects (CHDs). For example
APA, Harvard, Vancouver, ISO, and other styles
16

Tunca, Guzin. "A virtual screening procedure combining pharmacophore filtering and molecular docking with the LIE method." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/284031.

Full text
Abstract:
Actualment, el cribratge virtual juga un paper central en el món del descobriment de fàrmacs. L’anàlisi in silico permet el cribatge de milions de molècules petites i la tria de les més prometedores per a les proves experimentals. Per trobar candidats que puguin esdevenir fàrmacs, és crucial reunir una sèrie d’eines computacionals individuals i complementàries. En aquesta tesi, es descriu un procediment automatitzat de cribatge virtual que combina el modelat de farmacòfors i el seu ús en cerques, mètodes d’alt rendiment d’acoblament molecular, puntuació de consens i estimació d'energia lliure
APA, Harvard, Vancouver, ISO, and other styles
17

Lu, Pinyi. "Computational modeling-based discovery of novel classes of anti-inflammatory drugs that target lanthionine synthetase C-like protein 2." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/64370.

Full text
Abstract:
Lanthionine synthetase C-like protein 2 (LANCL2) is a member of the LANCL protein family, which is broadly expressed throughout the body. LANCL2 is the molecular target of abscisic acid (ABA), a compound with insulin-sensitizing and immune modulatory actions. LANCL2 is required for membrane binding and signaling of ABA in immune cells. Direct binding of ABA to LANCL2 was predicted in silico using molecular modeling approaches and validated experimentally using ligand-binding assays and kinetic surface plasmon resonance studies. The therapeutic potential of the LANCL2 pathway ranges from increa
APA, Harvard, Vancouver, ISO, and other styles
18

Smith, Emmanuel William. "Computer-Aided Structure-Based Drug Discovery: CXCL12, P. aeruginosa LpxA, and the Tiam1 PDZ Domain." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5614.

Full text
Abstract:
For structure-based drug discovery, structural information of a target protein is necessary. NMR, or X-ray crystallography can provide necessary information on active site configuration that can lead a successful virtual screening campaign into identifying binders that may then be optimized into potent inhibitors. However, many challenges exist in the structure-based drug discovery cycle. For instance, structure determination of a protein of interest can many times be a daunting task. In addition, complex structure determination, which can allow essential characterization of protein-ligand int
APA, Harvard, Vancouver, ISO, and other styles
19

Folly, da Silva Constantino Laura. "An effective layered workflow of virtual screening for identification of active ligands of challenging protein targets." Thesis, University of Iowa, 2017. https://ir.uiowa.edu/etd/5754.

Full text
Abstract:
Docking is a computer simulation method used to predict the preferred orientation of two interacting chemical species that has been successfully applied to numerous macromolecules over the years. However, non-traditional targets have inherent difficulties associated with their screening. Large interfaces, lack of obvious binding sites, and transient pockets are some examples. Additionally, most natural ligands of challenging targets are inadequate models for identifying or designing new ligands. Therefore, it is not surprising that customary techniques of structure-based virtual screening are
APA, Harvard, Vancouver, ISO, and other styles
20

Chen, Jonathan Jun Feng. "Data Mining/Machine Learning Techniques for Drug Discovery: Computational and Experimental Pipeline Development." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1524661027035591.

Full text
APA, Harvard, Vancouver, ISO, and other styles
21

Perrier, Julie. "Criblage virtuel et expérimental de chimiothèques pour le développement d’inhibiteurs des cytokines TNF-alpha et IL-6." Thesis, Paris, CNAM, 2014. http://www.theses.fr/2015CNAM0978.

Full text
Abstract:
Les biothérapies (anticorps monoclonaux, récepteurs solubles) ciblant les cytokines IL-6 etTNF-alpha pour le traitement des maladies inflammatoires chroniques ont constitué un succèsmajeur de l’industrie pharmaceutique. Elles présentent néanmoins des inconvénientsimportants : résistances, mode d’administration contraignant, coût élevé.Notre équipe travaille sur l’identification de petites molécules inhibant directement cescytokines, afin d’élargir l’offre thérapeutique existante. Administrées par voie orale, ellesconstitueraient une alternative particluièrement favorable aux patients.Durant ma
APA, Harvard, Vancouver, ISO, and other styles
22

Gorgulla, Christoph [Verfasser]. "Free Energy Methods Involving Quantum Physics, Path Integrals, and Virtual Screenings : Development, Implementation and Application in Drug Discovery / Christoph Gorgulla." Berlin : Freie Universität Berlin, 2018. http://d-nb.info/1159900655/34.

Full text
APA, Harvard, Vancouver, ISO, and other styles
23

Berry, Michael. "Massively-Parallel Computational Identification of Novel Broad Spectrum Antivirals to Combat Coronavirus Infection." University of the Western Cape, 2015. http://hdl.handle.net/11394/8321.

Full text
Abstract:
Philosophiae Doctor - PhD<br>Given the significant disease burden caused by human coronaviruses, the discovery of an effective antiviral strategy is paramount, however there is still no effective therapy to combat infection. This thesis details the in silica exploration of ligand libraries to identify candidate lead compounds that, based on multiple criteria, have a high probability of inhibiting the 3 chymotrypsin-like protease (3CUro) of human coronaviruses. Atomistic models of the 3CUro were obtained from the Protein Data Bank or theoretical models were successfully generated by homology m
APA, Harvard, Vancouver, ISO, and other styles
24

Bui, The Quang. "Criblage virtuel sur grille de composés isolés au Vietnam." Thesis, Clermont-Ferrand 2, 2015. http://www.theses.fr/2015CLF22583/document.

Full text
Abstract:
L’Institut National des Produits Chimiques de l’Académie des Sciences du Vietnam (INPC) développe depuis plusieurs années une activité autour de la recherche de nouveaux médicaments issus de la biodiversité. Le développement d’un nouveau médicament prend de l’ordre d’une dizaine d’années et passe par plusieurs phases. Dans la phase de découverte, l’activité des composés chimiques sur une cible biologique est mesurée afin de mettre en évidence une action inhibitrice. Le développement d’approches in silico pour le criblage virtuel des composés chimiques est une alternative aux approches classiqu
APA, Harvard, Vancouver, ISO, and other styles
25

Guimaraes, A. "Screening molecular interactions for drug discovery." Thesis, University College London (University of London), 2013. http://discovery.ucl.ac.uk/1389941/.

Full text
Abstract:
In biological systems, many proteins have specific binding sites for small-molecules or other proteins critical for their activity and function. Discovery of small-molecules that inhibit such protein interactions is useful in understanding and controlling protein function in disease. Hypoxia inducible factor (HIF1) is a heterodimeric transcription factor and its C-terminal activation domain (CTAD) interacts with the CH1 domain of p300 forming a complex known to regulate many genes. Spectral variants of green fluorescent protein were fused to the CTAD and CH1 to monitor the interaction between
APA, Harvard, Vancouver, ISO, and other styles
26

Corbeil, Christopher. "New virtual screening tools for molecular discovery." Thesis, McGill University, 2009. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=40786.

Full text
Abstract:
In the field of molecular discovery, virtually screening large libraries of compounds proved to be often more cost-efficient than the traditional experimental approaches. In fact, it has now become common practice thanks to the virtual screening tools available to chemists in the pharmaceutical industry, specifically docking. Most docking programs do not account for the dynamics associated with protein-ligand binding whether it is protein flexibility or the inclusion of displaceable water molecules. FITTED1.0 was developed to include these specific two features and has been validated on a test
APA, Harvard, Vancouver, ISO, and other styles
27

Bhalla, Nikhil. "Biosensors for drug discovery applications." Thesis, University of Bath, 2016. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.683538.

Full text
Abstract:
This research developed a biosensor for kinase drug discovery applications. In particular it combined electronic techniques with optical techniques to understand the phosphorylation of proteins. There are two major electronic characteristics of phosphorylation that aid in its detection and subsequently biosensor development: first is the release of a proton upon phosphorylation of a protein (change in pH) and second is the addition of negative charge to the protein upon its phosphorylation. The work in this thesis reports an electrolyte–insulator–semiconductor sensing structures to detect the
APA, Harvard, Vancouver, ISO, and other styles
28

Gage, Zoe O. "Interferon, viruses and drug discovery." Thesis, University of St Andrews, 2017. http://hdl.handle.net/10023/10127.

Full text
Abstract:
The interferon (IFN) response is a crucial component of cellular innate immunity, vital for controlling virus infections. Dysregulation of the IFN response however can lead to serious medical conditions including autoimmune disorders. Modulators of IFN induction and signalling could be used to treat these diseases and as tools to further understand the IFN response and viral infections. We have developed cell-based assays to identify modulators of IFN induction and signalling, based on A549 cell lines where a GFP gene is under the control of the IFN-β promoter (A549/pr(IFN-β).GFP) and the ISRE
APA, Harvard, Vancouver, ISO, and other styles
29

Wang, Yuanyuan (Marcia). "Statistical Methods for High Throughput Screening Drug Discovery Data." Thesis, University of Waterloo, 2005. http://hdl.handle.net/10012/1204.

Full text
Abstract:
High Throughput Screening (HTS) is used in drug discovery to screen large numbers of compounds against a biological target. Data on activity against the target are collected for a representative sample of compounds selected from a large library. The goal of drug discovery is to relate the activity of a compound to its chemical structure, which is quantified by various explanatory variables, and hence to identify further active compounds. Often, this application has a very unbalanced class distribution, with a rare active class. <br /><br /> Classification methods are commonly pr
APA, Harvard, Vancouver, ISO, and other styles
30

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.

Full text
APA, Harvard, Vancouver, ISO, and other styles
31

Fryknäs, Mårten. "Molecular Screening for Target Discovery in Cancer." Doctoral thesis, Uppsala universitet, Institutionen för genetik och patologi, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7086.

Full text
Abstract:
Cancer is one of the major causes of death in the western world. Resistance to anti-cancer drugs and diagnostic difficulties are major obstacles to successful treatment. This thesis describes studies based on microarray expression analysis and high-throughput compound screening for identification of resistance mechanisms, drug targets and diagnostic markers. In paper I-IV, we applied global expression analysis and measurements of drug response in a human tumor cell line panel to identify drug targets and resistance mechanisms. In paper I, we identified gene transcript levels that correlate wit
APA, Harvard, Vancouver, ISO, and other styles
32

Tatum, Natalie Joan. "Discovery by virtual screening of ethionamide boosters for tuberculosis treatment." Thesis, Durham University, 2015. http://etheses.dur.ac.uk/11315/.

Full text
Abstract:
Tuberculosis remains the world’s deadliest communicable bacterial disease with an unacceptably high death rate. In 2013 an estimated 1.5 million people died as a direct result of TB, and nine million new cases were reported. Multi-drug resistant (MDR) and extensively drug-resistant (XDR) tuberculosis cases are on the rise and without novel approaches to combat their spread, tuberculosis will continue to claim the lives of millions worldwide. One such novel approach is to rejuvenate the use of the second-line antibiotic ethionamide. Ethionamide is a structural analogue of the first-line pro-dru
APA, Harvard, Vancouver, ISO, and other styles
33

Fryknäs, Mårten. "Molecular screening for target discovery in cancer /." Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7086.

Full text
APA, Harvard, Vancouver, ISO, and other styles
34

Koutsoukas, Alexios. "Virtual screening and bioactivities of small molecules." Thesis, University of Cambridge, 2014. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708215.

Full text
APA, Harvard, Vancouver, ISO, and other styles
35

Demers, Danielle H. "Chemical Investigations of Fungal Natural Products for Drug Discovery." Scholar Commons, 2017. http://scholarcommons.usf.edu/etd/6825.

Full text
Abstract:
Natural products have, historically, played an important role in drug discovery. Nevertheless, drug resistance, pathogen evolution, and global climate change threaten human health and nearly all current anti-infective treatments on the market today. It is undeniable that new drug discovery efforts are needed with increasing urgency. Bolstered by a rich history of discovering treatments in the world around us, natural products chemists continue to look to the environment with increasing understanding and emerging technologies that allow efficient, effective isolation of new chemical entities. T
APA, Harvard, Vancouver, ISO, and other styles
36

Duong-Thi, Minh-Dao. "Introducing weak affinity chromatography to drug discovery with focus on fragment screening." Doctoral thesis, Linnéuniversitetet, Institutionen för kemi och biomedicin (KOB), 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-24642.

Full text
Abstract:
Fragment-based drug discovery is an emerging process that has gained popularity in recent years. The process starts from small molecules called fragments. One major step in fragment-based drug discovery is fragment screening, which is a strategy to screen libraries of small molecules to find hits. The strategy in theory is more efficient than traditional high-throughput screening that works with larger molecules. As fragments intrinsically possess weak affinity to a target, detection techniques of high sensitivity to affinity are required for fragment screening. Furthermore, the use of differe
APA, Harvard, Vancouver, ISO, and other styles
37

Wilson, Kris. "Novel screening techniques for the discovery of human KMO inhibitors." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/18743.

Full text
Abstract:
Kynurenine 3-monooxygenase (KMO) is an enzyme central to the kynurenine pathway of tryptophan degradation. KMO is emerging as an increasingly important target for drug development. The enzyme is implicated in the development and progression of several neurodegenerative disorders, in the regulation of the immune response and in sterile systemic inflammation. Production of recombinant human enzyme is challenging due to the presence of transmembrane domains, which localise KMO to the outer mitochondrial membrane and render KMO insoluble in many in vitro expression systems. Although several in vit
APA, Harvard, Vancouver, ISO, and other styles
38

Mavridis, Lazaros. "High throughput virtual drug screening using spherical harmonic molecular surface representations." Thesis, Available from the University of Aberdeen Library and Historic Collections Digital Resources, 2009. http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?application=DIGITOOL-3&owner=resourcediscovery&custom_att_2=simple_viewer&pid=25936.

Full text
APA, Harvard, Vancouver, ISO, and other styles
39

Langham, James J. "Discovering drug candidates in virtual chemical libraries : a novel graph-based method for virtual screening /." Diss., Digital Dissertations Database. Restricted to UC campuses, 2006. http://uclibs.org/PID/11984.

Full text
APA, Harvard, Vancouver, ISO, and other styles
40

Rodríguez, Mías Ricard Aleix. "NMR in drug discovery. From screening to structure-based design of antitumoral agents." Doctoral thesis, Universitat de Barcelona, 2006. http://hdl.handle.net/10803/2804.

Full text
Abstract:
Nuclear Magnetic Resonance has experienced an increasing interest in the drug discovery field that has led to its wide use on nearly every stage of drug development. For this reason, during the present thesis we propose to use some of the tools offered by NMR to target various systems related with cancer.<br/>Initially we intended to get acquainted with the NMR most outstanding methodologies for the detection and characterization of binding events; and for this goal various proteins involved in cellular apoptosis (XIAP and Bcl-XL) were used to set up both ligand and receptor based NMR experime
APA, Harvard, Vancouver, ISO, and other styles
41

Hendry, Adam. "Xenopus laevis as a chemical genetic screening tool for drug discovery and development." Thesis, University of East Anglia, 2014. https://ueaeprints.uea.ac.uk/49595/.

Full text
Abstract:
In this thesis we explore the applicability of the X.laevis chemical genetic screening model towards drug discovery and drug development. The NCI diversity set II compound library was screened to identify abnormal pigmentation generating phenotypes that may have therapeutic application towards the treatment of melanoma cancer. 13 hit compounds identified were shown to have significantly lower IC50’s in the A375 melanoma cell line when compared to two control cell lines. Using the structural data of compounds screened (combined with the phenotypic data generated by the X.laevis screen), a repor
APA, Harvard, Vancouver, ISO, and other styles
42

Skone, Gwyn S. "Stratagems for effective function evaluation in computational chemistry." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:8843465b-3e5f-45d9-a973-3b27949407ef.

Full text
Abstract:
In recent years, the potential benefits of high-throughput virtual screening to the drug discovery community have been recognized, bringing an increase in the number of tools developed for this purpose. These programs have to process large quantities of data, searching for an optimal solution in a vast combinatorial range. This is particularly the case for protein-ligand docking, since proteins are sophisticated structures with complicated interactions for which either molecule might reshape itself. Even the very limited flexibility model to be considered here, using ligand conformation ensemb
APA, Harvard, Vancouver, ISO, and other styles
43

Berger, William T. "Drug discovery through combination of computational screening and design, chemical synthesis and biological evaluations." Thesis, State University of New York at Stony Brook, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3608125.

Full text
Abstract:
<p> A long-standing problem with the use of conventional cancer chemotherapy is the inherent lack of tumor specificity. Tumor-targeting drug-delivery systems (TTDS) have since been explored to overcome this deficiency. These drug conjugates can deliver potent cytotoxic drugs specifically to tumors and tumor cells with minimal systemic toxicity. Among various tumor-targeting molecules discussed, Designed Ankyrin Repeat Proteins (DARPins) represent a new approach to tumor targeting. In particular, DARPins targeting CD326 Epithelial Cell Adhesion Molecule (EpCAM) receptors provide an effectiv
APA, Harvard, Vancouver, ISO, and other styles
44

Mehta, Kalpita Deepak. "Commercialization of Transiently Transfected Cell Lines for High Throughput Drug Screening and Profiling Applications." Case Western Reserve University School of Graduate Studies / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1269628794.

Full text
APA, Harvard, Vancouver, ISO, and other styles
45

Olivés, Farrés Joaquim 1987. "Endogenous metabolites in drug discovery : from plants to humans." Doctoral thesis, Universitat Pompeu Fabra, 2017. http://hdl.handle.net/10803/572044.

Full text
Abstract:
L'habilitat de petites molècules per interaccionar amb múltiples proteines no és exclusiva dels fàrmacs, sino de la majoria de compostos, incloent els metabòlits endogens dels organismes, desde les plants fins els humans. Respecte això, les plantes medicinals han estat utilitzades desde el principi dels temps per tractar malestars i malaties, no obstant el seu mode d'acció roman, encara actualment, desconegut per la majoria d'ells. Les herbes remeieres estan compostos per centenars de compostos actius interactuant entre ells i amb diverses proteines, creant el que anomenem un cocktail terapèut
APA, Harvard, Vancouver, ISO, and other styles
46

Tian, Honglei. "A high throughput screening method for anti-cancer drug leads discovery from the herbal medicine /." View abstract or full-text, 2006. http://library.ust.hk/cgi/db/thesis.pl?BIEN%202006%20TIAN.

Full text
APA, Harvard, Vancouver, ISO, and other styles
47

Zhang, Xudong. "3-D cell-based high-throughput screening for drug discovery and cell culture process development." Columbus, Ohio : Ohio State University, 2008. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1204701561.

Full text
APA, Harvard, Vancouver, ISO, and other styles
48

Myers, Mason Thomas. "Combining Primary Specificity Screenings for Drug Discovery Targeting T-box Antiterminator RNA." Ohio University Honors Tutorial College / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ouhonors1619173211823351.

Full text
APA, Harvard, Vancouver, ISO, and other styles
49

Tiwana, Gaganpreet Singh. "Discovery and investigation of novel radiosensitising genes." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:ee44297c-9b01-4c31-a4f8-6be3585c3557.

Full text
Abstract:
Radiotherapy is second only to surgery in the curative management of patients with cancer, and yet the molecular mechanisms that determine the sensitivity of tumours to radiation remain largely unclear. A high-throughput radiosensitivity screening method based on clonogenicity was developed and a siRNA library against kinase targets was screened. The gold standard colony formation endpoint was chosen for determining reproductive cell death after radiation treatment, since effects on proliferation often do not reflect survival. Thiamine pyrophosphokinase-1 (TPK1), a key component of Vitamin B1/
APA, Harvard, Vancouver, ISO, and other styles
50

Lantz, Mikael. "A targeted evaluation of OpenEye’s methods for virtual ligand screens and docking." Thesis, University of Skövde, School of Humanities and Informatics, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:his:diva-959.

Full text
Abstract:
<p>The process of drug discovery is very slow and expensive. There is a need for reliable in silico methods; however the performance of these methods differs.</p><p>This work presents a targeted study on how the drug discovery methods used in OpenEye’s tools ROCS, EON and FRED perform on targets with small ligands. It was examined if 12 compounds (markers) somewhat similar to AMP could be detected by ROCS in a random data set comprised of 1000 compounds. It was also examined if EON could find any electrostatic similarities between the queries and the markers. The performance of FRED with respe
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the bibliographies on the topic 'Virtual screening; Drug discovery' for other source types:
Journal articles Books
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography