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Dissertations / Theses on the topic 'Ligand-based design'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Boas, F. Edward. "Physics-based design of protein-ligand binding /." May be available electronically:, 2008. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.

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Hevener, Kirk Edward. "Structure- and ligand-based design of novel antimicrobial agents." View the abstract Download the full-text PDF version, 2008. http://etd.utmem.edu/ABSTRACTS/2008-052-Hevener-index.htm.

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Thesis (Ph.D.)--University of Tennessee Health Science Center, 2008.<br>Title from title page screen (viewed on February 2, 2009). Research advisor: Richard E. Lee, Ph.D. Document formatted into pages (xviii, 238 p. : ill.). Vita. Abstract. Includes bibliographical references (p. 167-186).

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Kekenes-Huskey, Peter Michael Heath James R. Goddard William A. "A Monte Carlo-based torsion construction algorithm for ligand design /." Diss., Pasadena, Calif. : California Institute of Technology, 2009. http://resolver.caltech.edu/CaltechETD:etd-05282009-131419.

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4

Nilapwar, S. "Characterization and exploitation of protein ligand interactions for structure based drug design." Thesis, University College London (University of London), 2009. http://discovery.ucl.ac.uk/19034/.

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Most characterised protein-small molecule interactions that display a change in heat capacity (\bigtriangleupCp) occur with a negative \bigtriangleupCp value. This is often attributed to solvent reorganisation from reduction in solvent accessible apolar surface area accompanying complex formation. Positive \bigtriangleupCp values have not been widely reported and could typically be attributed to an increased solvent accessible apolar surface area, desolvation of polar surface area or structural transitions in the biomolecular complex. Heat shock protein-90 (Hsp90) is one of the abundant and im

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Schulz, Michèle Nadine. "Fragment based ligand discovery : library design and screening by thermal shift analysis." Thesis, University of York, 2012. http://etheses.whiterose.ac.uk/3133/.

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The central idea in Fragment Based Ligand Discovery (FBLD) is to identify small, low molecular weight compounds (MW < 250) that bind to a particular protein active site. Hits can be used to efficiently design larger compounds with the desired affinity and selectivity. Three approaches to FBLD are described in this thesis. The first topic is the development and assessment of different chemoinformatics procedures to select those fragments that maximally represent the chemical features of a larger compound library. Such a fragment library could be of great value in the so-called “SAR by Catalogue

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Speidel, Joshua A. "Computational approaches to structure based ligand design : an illustration for P/CAF bromodomain ligands /." Access full-text from WCMC, 2007. http://proquest.umi.com/pqdweb?did=1453183061&sid=21&Fmt=2&clientId=8424&RQT=309&VName=PQD.

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7

Tai, Hio Kuan. "Protein-ligand docking and virtual screening based on chaos-embedded particle swarm optimization algorithm." Thesis, University of Macau, 2018. http://umaclib3.umac.mo/record=b3948431.

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8

Müskens, Frederike Maximiliane. "Design, synthesis and evaluation of a molecular probe for ligand-based receptor capture targeting membrane receptors." Thesis, University of Glasgow, 2019. http://theses.gla.ac.uk/40984/.

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Membrane proteins are vital to drug discovery, being targeted by some 60% of the currently marketed therapeutic medicines, with more than half of those targeting transmembrane receptors. Identification of transmembrane receptor targets of poorly characterised ligands can provide new starting points for drug innovation, provide valuable information about off-target effects, and enhance mechanistic understanding of molecular pathways. Whereas, over the years, various methods for target identification have been developed, due to unfavourable characteristics, such as hydrophobicity, low abundance

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Li, Huameng. "Multiple Ligand Simultaneous Docking (MLSD) and Its Applications to Fragment Based Drug Design and Drug Repositioning." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1324606149.

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10

Spink, Ian. "Ligand discovery for protein-protein interaction targets using 19F NMR-based screening of novel peptide and fragment libraries." Thesis, University of Edinburgh, 2018. http://hdl.handle.net/1842/31536.

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The main aim of this thesis was to discover and design new ligands for difficult, under-explored and clinically relevant protein targets. A number of protein-protein interaction complexes (PPIs) are introduced as the target focus for the methods employed and developed herein. This thesis is separated into two sections to independently address both peptides and small molecules as screening agents. The project examines both approaches through comprehensive library design strategies and screening by NMR spectroscopic methods. ATAD2 is the first PPI investigated and was expressed and purified in g

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Chevillard, Florent [Verfasser], and Peter [Akademischer Betreuer] Kolb. "Improved approaches to ligand growing through fragment docking and fragment-based library design / Florent Chevillard ; Betreuer: Peter Kolb." Marburg : Philipps-Universität Marburg, 2016. http://d-nb.info/1119318106/34.

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Mukherjee, Prasenjit. "Use of molecular modeling tools in the elucidation of ligand-macromolecular interactions and applications in structure-based drug design /." Full text available from ProQuest UM Digital Dissertations, 2008. http://0-proquest.umi.com.umiss.lib.olemiss.edu/pqdweb?index=0&did=1850501401&SrchMode=1&sid=4&Fmt=2&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1277323802&clientId=22256.

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Thesis (Ph.D.)--University of Mississippi, 2008.<br>Typescript. Vita. Major professor: Mitchell A. Avery Includes bibliographical references (leaves 246-259). Also available online via ProQuest to authorized users.

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13

Park, In-Hee. "Computational Simulations of Protein-Ligand Molecular Recognition via Enhanced Samplings, Free Energy Calculations and Applications to Structure-Based Drug Design." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1276745410.

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14

Barelier, Sarah. "Probing protein-small molecule interactions by Nuclear Magnetic Resonance : towards a better understanding of the Fragment-Based Drug Design methodology." Thesis, Lyon 1, 2010. http://www.theses.fr/2010LYO10222.

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La méthode de conception de médicaments à partir de molécules « fragments » (connue sous le nom de « Fragment-Based Drug Design ») a été proposée au milieu des années 90, et a depuis été reconnue comme une alternative tangible aux techniques plus classiques de recherche de médicaments telles que le criblage à haut débit par exemple. La méthode des fragments consiste à cribler un petit nombre (< 10000) de composés organiques de faible poids moléculaire (< 300 Da) afin de détecter ceux qui se lient à la cible (protéine ou acides nucléiques). Du fait de leur faible complexité, les fragments

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Mazuela, Aragón Javier. "Design and screening of biaryl phosphite-based ligand libraries for asymmetric reduction and c-c and c-x bond forming reactions." Doctoral thesis, Universitat Rovira i Virgili, 2012. http://hdl.handle.net/10803/96665.

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Durant els últims anys, els compostos fosfit han demostrat ser lligands eficients en diverses reaccions catalitzades por metalls de transició. En aquest context, hem desemvolupat diverses lligandoteques fosfit per la seva aplicació en reaccions per obtenit productes enantiomericament purs. Més concretament hem estudiat: (a) La síntesis i aplicació de 9 lligandoteques fosfit-nitrogen en l’hidrogenació d’olefines mínimament funcionalizades catalitzada per iridi i les reaccions de substitució al•lílica i Heck catalitzades per pal•ladi. Aquests lligands s’han dissenyat mitjançant variacions siste

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AbdulHameed, Mohamed Diwan Mohideen. "COMPUTATIONAL DESIGN OF 3-PHOSPHOINOSITIDE DEPENDENT KINASE-1 INHIBITORS AS POTENTIAL ANTI-CANCER AGENTS." UKnowledge, 2009. http://uknowledge.uky.edu/gradschool_diss/757.

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Computational drug design methods have great potential in drug discovery particularly in lead identification and lead optimization. 3-Phosphoinositide dependent kinase-1 (PDK1) is a protein kinase and a well validated anti-cancer target. Inhibitors of PDK1 have the potential to be developed as anti-cancer drugs. In this work, we have applied various novel computational drug design strategies to design and identify new PDK1 inhibitors with potential anti-cancer activity. We have pursued novel structure-based drug design strategies and identified a new binding mode for celecoxib and its derivati

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LA, MONICA Gabriele. "Correlation between cell line chemosensitivity and protein expression pattern as new approach for the design of targeted anticancer small molecules." Doctoral thesis, Università degli Studi di Palermo, 2022. https://hdl.handle.net/10447/573085.

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BACKGROUND AND RATIONALE: Over the past few decades, several databases with a significant amount of biological data related to cancer cells and anticancer agents (e.g.: National Cancer Institute database, NCI; Cancer Cell Line Encyclopedia, CCLE; Genomic and Drug Sensitivity in Cancer portal, GDSC) have been developed. The huge amount of heterogeneous biological data extractable from these databanks (among all, drug response and protein expression) provides a real foundation for predictive cancer chemogenomics, which aims to investigate the relationships between genomic traits and the response

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McConnell, Brendan Neil. "Fragment-based approaches to targeting EthR from mycobacterium tuberculosis." Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/290255.

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Tuberculosis affects millions of people worldwide every year. The current treatment for TB is divided into a regimen of both first- and second-line drugs, where first-line treatments are more tolerated and require shorter treatment lengths. With rising levels of resistance, alternative treatment regimes are urgently needed to fight this disease. Ethionamide, a second-line drug is administered as a prodrug which is activated in vivo by the enzyme EthA, which is in turn regulated by EthR. The disruption of the action of EthR could lead to novel therapeutics which could enhance the efficacy of et

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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.

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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

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20

Hashmi, Obaid Hasan. "Engineering of iron-based polymerization catalysts : towards the design of original multi-structured thermoplastic (co) polymers." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR022.

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Une série de ligands L1-L11 à base d'iminopyridine/iminoquinoline du type 11-[(Ar)N=C(R)]-R' (Ar = 2,6-Me2-C6H3 ou 2,6-iPr2-C6H3 ou 3,5-(CF3)2-C6H3 ou C6F5, R = H ou Me et R’ = 2-C6H5N ou 2-C6H4N-5-Me ou 2-C9H7N ou 8-C9H7N) et leurs complexes de fer (II) correspondants ont été développés. Les complexes ont été entièrement caractérisés, y compris par diffraction des rayons X pour les nouveaux complexes (6-11), et leurs applications catalytiques ont été étudiées pour la polymérisation coordonnée contrôlée de l'isoprène. La modulation des propriétés stériques et électroniques au sein de cette fam

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21

Kumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.

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22

Rösener, Thomas [Verfasser], Sonja [Akademischer Betreuer] Herres-Pawlis, and Andrij [Akademischer Betreuer] Pich. "Advanced ligand design in atom transfer radical polymerisation : on the development of new catalysts based on guanidinoquinoline copper complexes / Thomas Rösener ; Sonja Herres-Pawlis, Andrij Pich." Aachen : Universitätsbibliothek der RWTH Aachen, 2018. http://d-nb.info/1190360896/34.

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Zephyr, Jacqueto. "Robust Drug Design Strategies and Discovery Targeting Viral Proteases." eScholarship@UMMS, 2021. https://escholarship.umassmed.edu/gsbs_diss/1157.

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Viral proteases play crucial roles in the life cycle and maturation of many viruses by processing the viral polyprotein after translation and in some cases cleaving host proteins associated with the immune response. The essential role of viral proteases makes them attractive therapeutic targets. In this thesis, I provide an introductory summary of viral proteases, their structure, mechanism, and inhibition, while the breadth of this thesis focuses on the Hepatitis C virus (HCV) NS3/4A and Zika virus (ZIKV) NS2B/NS3 viral proteases. HCV NS3/4A protease inhibitors (PIs) have become a mainstay in

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24

González-Alemán, Roy. "Computational fragment-based design of chemically modified oligonucleotides for selective protein inhibition : BACE1 as a case study." Electronic Thesis or Diss., université Paris-Saclay, 2023. http://www.theses.fr/2023UPASL149.

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La conception de médicaments à base de fragments (FBDD) est devenue une approche de plus en plus populaire dans la conception de ligand, avec de nombreuses réussites dans le processus de découverte de médicaments. Malgré certains défis liés à l'accessibilité synthétique et aux stratégies de conception de ligand, le FBDD reste une méthode prometteuse pour aborder l'espace chimique, la complexité moléculaire, la probabilité de liaison et l'efficacité des ligands. Les thérapies à ARN se développent rapidement, subissant une résurgence en raison des nombreux avantages de ces molécules par rapport

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25

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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Awada, Ali. "Etude des propriétés de coordination de ligands tridentés à base d'acridine sur le ruthénium New Acridine-Based Tridentate Ligand for Ruthenium(II): Coordination with a Twist." Thesis, Université Grenoble Alpes (ComUE), 2019. http://www.theses.fr/2019GREAV072.

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Le transfert d'électron et d'énergie induit par la lumière dans des dispositifs moléculaires est largement étudié dans le domaine de la photosynthèse artificielle. Dans ce contexte, les dérivés du [Ru(bpy)3]2+ ont été très utilisés, en raison de leurs propriétés photophysiques favorables, à savoir des durées de vie de l’ordre des µs à température ambiante, des rendements quantiques d’émission élevés et un fort pouvoir d’oxydation et de réduction. La conception de la structure électronique des complexes de ruthénium(II) revêt une très grande importance, car celle-ci dictera les propriétés photo

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Berg, Lotta. "Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-129900.

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The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. The research presented in this thesis is based on studies of acetylcholinesterase (AChE). AChE is an essential enzyme with the important function of terminating neurotransmission at cholinergic synapses. AChE is also the target of a range of biologically active molecules including drugs, pesticides, and poisons. Due

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Panei, Francesco Paolo. "Advanced computational techniques to aid the rational design of small molecules targeting RNA." Electronic Thesis or Diss., Sorbonne université, 2024. http://www.theses.fr/2024SORUS106.

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Les molécules d'ARN sont devenues des cibles thérapeutiques majeures, et le ciblage par petites molécules se révèle particulièrement prometteur. Cependant, malgré leur potentiel, le domaine est encore en développement, avec un nombre limité de médicaments spécifiquement conçus pour l'ARN. La flexibilité intrinsèque de l'ARN, bien qu'elle constitue un obstacle, introduit des opportunités thérapeutiques que les outils computationnels actuels ne parviennent pas pleinement à exploiter malgré leur prédisposition. Le projet de cette thèse est de construire un cadre computationnel plus complet pour l

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Steen, Robert. "The Synthesis of Molecular Switches Based Upon Ru(II) Polypyridyl Architecture for Electronic Applications." Licentiate thesis, Västerås : Department of Biology and Chemical Engineering, Mälardalen University, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:mdh:diva-356.

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Dean, Sondra Faye. "Ligand-associated conformational changes of a flexible enzyme captured by harnessing the power of allostery." Thesis, University of Iowa, 2016. https://ir.uiowa.edu/etd/2201.

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Flexible enzymes are notoriously a bane to structure-based drug design and discovery efforts. This is because no single structure can accurately capture the vast array of conformations that exist in solution and many are subject to ligand-associated structural changes that are difficult to predict. Glutamate racemase (GR) – an antibiotic drug discovery target involved in cell wall biosynthesis – is one such enzyme that has eluded basic structure-based drug design and discovery efforts due to these flexibility issues. In this study, our focus is on overcoming the impediment of unpredictable lig

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AIROLDI, CRISTINA. "Development of new potential antitumor drugs based on Ras protein inhibition." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2007. http://hdl.handle.net/10281/116562.

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Because of their role in oncogenesis, inhibition of Ras proteins, particularly of their tumorigenic variants, represents today one of the principal strategies finalized to the obtainment of new antitumoral therapies. Among the different possible approaches, one of the most innovative and less explored is represented by the inhibition of this protein activation, key event for the explication of their biological activity, but also for the Ras-induced tumoral cell transformation. Objective of this thesis has been the development of new small molecules able to inhibit, at least partially (total i

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Davis, Caroline M. "Investigation and Characterisation of Protein-Ligand Interactions: SRA-Ribonucleic Acid Recognition and Anti-Microbial Drug Discovery." University of Akron / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=akron1437779075.

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Steen, Robert. "Molecular Electronic Devices based on Ru(II) Thiophenyl Pyridine and Thienopyridine Architecture." Doctoral thesis, Mälardalens högskola, Akademin för hållbar samhälls- och teknikutveckling, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:mdh:diva-10084.

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According to the famous axiom known as Moore’s Law the number of transistors that can be etched on a given piece of ultra-pure silicon, and therefore the computing power, will double every 18 to 24 months. However, around 2020 hardware manufacturers will have reached the physical limits of silicon. A proposed solution to this dilemma is molecular electronics. Within this field researchers are attempting to develop individual organic molecules and metal complexes that can act as molecular equivalents of electronic components such as wires, diodes, transistors and capacitors. In this work we hav

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Yang, Hui. "Theoretical Studies of Molecular Recognition in Protein-Ligand and Protein-Protein Complexes." University of Toledo / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1282339026.

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Almlöf, Martin. "Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.

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<p>The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented.</p><p>For a test case of several hydrophobic ligands binding to P450cam it is found that the LIE parameters do not change when simulations are performed with three different force fields. The nonpolar contribution to binding of these

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Turnaturi, Rita. "NEW PLAYERS IN AN OLD GAME: Pharmacological Evaluation of the Benzomorphan-Based Compound LP1. Design and Synthesis of Conformationally Constrained Compounds as New Tramadol-like Candidates." Doctoral thesis, Università di Catania, 2013. http://hdl.handle.net/10761/1350.

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For the clinical management of acute and chronic pain, a possible therapeutic approach is the use of associations between two or more drugs, which produce their biological effects on two or more different sites of action, in order to modulate directly or indirectly profile analgesic and adverse effects (Argoff 2011). Given the advantages of polypharmacology, in the drug discovery process has been established the strategy "one-molecule multiple targets" (Morphy and Rankovic, 2009). The multitarget ligands provided better analgesic activity and fewer side effects - already observed in the associ

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Durán, Alcaide Ángel. "Development of high-performance algorithms for a new generation of versatile molecular descriptors. The Pentacle software." Doctoral thesis, Universitat Pompeu Fabra, 2010. http://hdl.handle.net/10803/7201.

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The work of this thesis was focused on the development of high-performance algorithms for a new generation of molecular descriptors, with many advantages with respect to its predecessors, suitable for diverse applications in the field of drug design, as well as its implementation in commercial grade scientific software (Pentacle). As a first step, we developed a new algorithm (AMANDA) for discretizing molecular interaction fields which allows extracting from them the most interesting regions in an efficient way. This algorithm was incorporated into a new generation of alignmentindependent mol

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"Physics-based design of protein-ligand binding." STANFORD UNIVERSITY, 2008. http://pqdtopen.proquest.com/#viewpdf?dispub=3313808.

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Chu, Chung-Chao, and 朱重兆. "Design of Ligand for Ruthenium-Based Molecular Wire." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/67127966965288796035.

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碩士<br>靜宜大學<br>應用化學系<br>105<br>We report herein the synthesis and characterization of the ruthenium dinuclear complexes with end-capping pyridinedicarboxylic of terpyridine bridging with carbon-rich alkynyl and phenyl groups. These novel complexes are characterized by NMR, FT-IR, UV-vis and CV.

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Kekenes-Huskey, Peter Michael. "A Monte Carlo-Based Torsion Construction Algorithm for Ligand Design." Thesis, 2009. https://thesis.library.caltech.edu/2222/1/main.pdf.

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A wealth of computational strategies [1,2,3,4,] is available for predicting the binding site and affinities of a putative ligand inside a target receptor. Although numerous techniques focus on the orientation of ligands or fragments thereof, few methods have delved into improving the accuracy of generating reliable ligand conformations within predicted binding modes. In an effort to comprehensively sample the torsion space available to a flexible ligand and focus on low-energy conformations, a recursive, Metropolis Monte Carlo (MC)-based rotamer design protocol has been developed. This approa

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Manepalli, Sankar. "Structure Based Ligand Design for Monoamine Transporters and Mitogen Activated Kinase 5." 2012. http://digital.library.duq.edu/u?/etd,154098.

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Depression is a major psychological disorder that affects a person's mental and physical abilities. The National Institute of Mental Health (NIMH) classified it as a serious medical illness. It causes huge economic, as well as financial impact on the people, and it is also becoming a major public health issue. Antidepressant drugs are prescribed to mitigate the suffering caused by this disorder. Different generations of antidepressants have been developed with dissimilar mechanisms of action. According to the Center for Disease Control, the usage of antidepressants has skyrocketed by 400 perce

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Chen, Yen-Fu, and 陳彥甫. "A study for predicting protein-ligand binding modes and characterizing protein-ligand binding sites in structure-based drug design." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/46091748593916645803.

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博士<br>國立交通大學<br>生物資訊及系統生物研究所<br>98<br>As the number of protein structures increases rapidly, structure-based drug design and virtual screening approaches are becoming important and helpful in lead discovery. A number of docking and virtual screening (VS) methods have been utilized to identify lead compounds, and some success stories have been reported. However, identifying lead compounds by exploiting thousands of docked protein-compound complexes is still a challenging task. The major weakness of virtual screenings is likely due to incomplete understandings of ligand binding mechanisms and th

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Elumalai, Pavadai, and P. Elumalai. "Discovery of Novel Human HNMT Inhibitors through Ligand and Structure-Based Drug Design." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/ex8g23.

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博士<br>國立臺北科技大學<br>工程科技研究所<br>100<br>Histamine, a biogenic amine, plays many important pathophysiological roles in human tissues such as mediator in allergic responses, a regulator of gastric acid secretion, a messenger in bronchial asthma, and a neurotransmitter in the central nervous system. The histamine is inactivated by histamine-metabolizing major enzyme histamine N-methyltransferase (EC 2.1.1.8; HNMT) in various tissues for example bronchus, kidney and the central nervous system. Importantly, it has been shown that HNMT is the only pathway for termination of the neurotransmitter action o

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Hong, Ming-Chiang, and 洪銘強. "Design of Inorganic-Organic Hybrid Materials Based on 2,4,6-Tri(2-pyridyl)-1,3,5-triazine ligand." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/zcpycj.

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碩士<br>國立臺北科技大學<br>生物科技研究所<br>95<br>Treatment of MNO3•nH2O (M = Er, Sm, or Gd) with 2,4,6-tri(2-pyridyl)-1,3,5-triazine (Tpt) in acetonitrile under hydrothermal condition led to the formation of metal complexs [Er2(Tpt)2(C2O4)]•(H2O) (1), [Sm(Tpt)(H2O)](H2O)2 (2), and [Gd(Tpt)(H2O)]•(H2O)2 (3). The reaction of Tpt with AgNO3 at ambient temperature yielded a 1-D metal-organic polymer [Ag(Tpt)]n (4). A mixture of 1,2,4,5-benzenetetracarboxylic acid or carboxylate (BETC), 5,5’-bipyrimidine (bpy), and potassium hydroxide in the presence of Al(NO3)3 at room temperature produced a 3-D coordination p

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Korb, Oliver [Verfasser]. "Efficient ant colony optimization algorithms for structure and ligand-based drug design / vorgelegt von Oliver Korb." 2008. http://d-nb.info/99067181X/34.

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Misra, Milind. "Ligand-based design of dopamine reuptake inhibitors fuzzy relational clustering and 2-D and 3-D QSAR modleing /." Thesis, 2006. http://library1.njit.edu/etd/fromwebvoyage.cfm?id=njit-etd2006-031.

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Georgiev, Ivelin Stefanov. "Novel Algorithms for Computational Protein Design, with Applications to Enzyme Redesign and Small-Molecule Inhibitor Design." Diss., 2009. http://hdl.handle.net/10161/1113.

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<p>Computational protein design aims at identifying protein mutations and conformations with desired target properties (such as increased protein stability, switch of substrate specificity, or novel function) from a vast combinatorial space of candidate solutions. The development of algorithms to efficiently and accurately solve problems in protein design has thus posed significant computational and modeling challenges. Despite the inherent hardness of protein design, a number of computational techniques have been previously developed and applied to a wide range of protein design problems. In

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Strydom, Natasha. "Design and synthesis of polycyclic amine derivatives for sigma receptor activity." 2013. http://hdl.handle.net/11394/3873.

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>Magister Scientiae - MSc<br>New therapeutic strategies are needed for a diverse array of poorly understood neurological impairments. These include neurodegenerative disorders such as Parkinson’s disease and Alzheimer’s disease, and the psychiatric disorders such as depression, anxiety and drug dependence. Popular neuropharmacotherapies have focused on dopamine (DA), serotonin (5HT), γ-aminobutric acid (GABA) and glutamate systems (Jupp & Lawrence, 2010). However recent research points to the sigma receptor (σR) as a possible neuromodulatory system. Due to its multi-receptor action, the σR ca

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Pandit, Deepangi. "Ligand-based drug design I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists /." Thesis, 2007. http://library1.njit.edu/etd/fromwebvoyage.cfm?id=njit-etd2007-051.

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Reese, Marcel. "Sensitivity Enhancement of Liquid-State NMR and Improvement of the INPHARMA Method." Thesis, 2010. http://hdl.handle.net/11858/00-1735-0000-0006-B4EB-9.

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