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Dissertations / Theses on the topic 'Pharmacophore models'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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1

Leite, Franco Henrique Andrade. "Planejamento e avalia??o de novos inibidores de Pteridina Redutase 1 (PTR1) de Leishmania major." Universidade Estadual de Feira de Santana, 2015. http://localhost:8080/tede/handle/tede/279.

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Submitted by Ricardo Cedraz Duque Moliterno (ricardo.moliterno@uefs.br) on 2016-01-13T23:50:52Z No. of bitstreams: 1 TESE-FINAL-FRANCO-HENRIQUE-CORRIGIDO-V4.pdf: 27152448 bytes, checksum: 7d448c937bb21040514eedeaa37f689f (MD5)<br>Made available in DSpace on 2016-01-13T23:50:52Z (GMT). No. of bitstreams: 1 TESE-FINAL-FRANCO-HENRIQUE-CORRIGIDO-V4.pdf: 27152448 bytes, checksum: 7d448c937bb21040514eedeaa37f689f (MD5) Previous issue date: 2015-11-06<br>Conselho Nacional de Pesquisa e Desenvolvimento Cient?fico e Tecnol?gico - CNPq<br>According to WHO, Leishmaniasis is the second most importa
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2

PERQUIS, FRANCOISE. "Analyse des proprietes pharmacologiques d'analogues structuraux de la minaprine par le biais d'un meme modele de pharmacophore." Strasbourg 1, 1994. http://www.theses.fr/1994STR15016.

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3

Aldhumani, Ali Hamed. "Pharmacophore Model Development: Targeting Noncoding RNA for Antibacterial/Antiviral Drug Discovery." Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1610705872573225.

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4

Hoffmann, Rémy Didier. "Ligands des recepteurs muscariniques m#1 : analyse conformationnelle et caracterisation d'un modele de pharmacophore." Université Louis Pasteur (Strasbourg) (1971-2008), 1993. http://www.theses.fr/1993STR13247.

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Le present memoire porte sur l'analyse structurale et conformationnelle de ligands muscariniques capables de se lier aux recepteurs muscariniques m#1 du cerveau. A partir d'une vingtaine d'agonistes et d'une vingtaine d'antagonistes capables de se lier a ces recepteurs, nous avons propose un modele de pharmacophore pour chacune de ces classes de molecules. Ces modeles, purement geometriques, permettent de reperer les positions relatives de differents groupements presents dans ces molecules: une tete cationique, une region electronegative pour les agonistes et les antagonistes, une region hydro
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DIDIER, BRUNO. "Analyse conformationnelle infographique et construction de pharmacophore : critique des methodes, description de systemes modeles et exemples d'application." Strasbourg 1, 1998. http://www.theses.fr/1998STR15065.

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6

Mitchell, Alesia S. "A semiempirical (am1) study of the reactivity of redox states of quin one-containing model systems for anthracycline pharmacophores." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 1993. http://digitalcommons.auctr.edu/dissertations/3503.

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The reactivity of redox states of model systems for anthracycline pharmacophores were examined by the AM1 semiempirical approach. The redox states examined were quinone (Q), quinone radical anion (Q ), semiquinone radical (QH ), semiquinone anion (QH"), and hydroquinone (QH2), while the model systems were 1,4-benzoquinone (I), 1,4-naphthaquinone (II), hydroxy-naphthaquinone (III) and dihydroxy-naphthaquinone (IV), which are all part of the pharmacophores of several anthracyciines. The imine and/or diimine derivatives of 1,4-benzoquinone and dihydroxy-naphthaquinone were also investigated. The
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7

Haubner, Aaron Joseph. "DESIGN, SYNTHESIS, AND PHARMACOLOGICAL EVALUATION OF A SERIES OF NOVEL, GUANIDINE AND AMIDINE-CONTAINING NEONICOTINOID-LIKE ANALOGS OF NICOTINE: SUBTYPE-SELECTIVE INTERACTIONS AT NEURONAL NICOTINIC-ACETYLCHOLINE RECEPTOR." UKnowledge, 2008. http://uknowledge.uky.edu/gradschool_diss/621.

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The current project examined the ability of a novel series of guandine and amidine-containing nicotine analogs to interact with several native and recombinantlyexpressed mammalian neuronal nicotinic-acetylcholine receptor (nAChR) subtypes. Rational drug design methods and parallel organic synthesis was used to generate a library of guanidine-containing nicotine (NIC) analogs (AH compounds). A smaller series of amidine-containing nicotine analogs (JC compounds) were also synthesized. In total, >150 compounds were examined. Compounds were first assayed for affinity in a high-throughput [3H]epiba
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8

Paz, Odailson Santos. "Triagem in silico e avalia??o in vitro de compostos antifalcizantes." Universidade Estadual de Feira de Santana, 2017. http://localhost:8080/tede/handle/tede/496.

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Submitted by Ricardo Cedraz Duque Moliterno (ricardo.moliterno@uefs.br) on 2017-08-08T21:31:24Z No. of bitstreams: 1 TESE_Odailson Paz - com ficha.pdf: 4071411 bytes, checksum: 033f0c18eb721e7010e1ddd7ec27e10c (MD5)<br>Made available in DSpace on 2017-08-08T21:31:24Z (GMT). No. of bitstreams: 1 TESE_Odailson Paz - com ficha.pdf: 4071411 bytes, checksum: 033f0c18eb721e7010e1ddd7ec27e10c (MD5) Previous issue date: 2017-05-25<br>Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior - CAPES<br>Adenosine receptors are considered as potential targets for the development of drugs against dif
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9

Blake, Ava L. "Synthesis of Substituted Pyrimidines and Pyridines as Ligands to the 5-HT7 Receptor." Digital Archive @ GSU, 2010. http://digitalarchive.gsu.edu/chemistry_theses/29.

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Of the seven existing classes of serotonin receptors, the 5-HT7 receptors (5-HT7Rs) are the most recently discovered. Abundance of 5-HT7 in the central nervous system is suggestive of the receptor’s role in several physiological and pathophysiological functions. Existing research has afforded a number of compounds exhibiting specific affinity to the receptor. These selective ligands can provide structural information about the receptor and can serve as the foundation for pharmacological profiling . This thesis describes the synthesis of substituted pyrimidines and pyridines for affinity to the
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10

Réau, Manon. "Importance des données inactives dans les modèles : application aux méthodes de criblage virtuel en santé humaine et environnementale." Thesis, Paris, CNAM, 2019. http://www.theses.fr/2019CNAM1251/document.

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Le criblage virtuel est utilisé dans la recherche de médicaments et la construction de modèle de prédiction de toxicité. L’application d’un protocole de criblage est précédée par une étape d’évaluation sur une banque de données de référence. La composition des banques d’évaluation est un point critique ; celles-ci opposent généralement des molécules actives à des molécules supposées inactives, faute de publication des données d’inactivité. Les molécules inactives sont néanmoins porteuses d’information. Nous avons donc créé la banque NR-DBIND composée uniquement de molécules actives et inactive
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11

Roudaut, Hermine. "Découverte et caractérisation pharmacologique de nouveaux antagonistes du récepteur smoothened : les composés mrt." Thesis, Paris 11, 2011. http://www.theses.fr/2011PA11T073/document.

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La voie de signalisation Sonic Hedgehog (Shh) joue un rôle fondamental au cours de l’embryogenèse pour la mise en place de nombreux tissus. Elle persiste à l’âge adulte et régulerait notamment le contrôle de fonctions cérébrales. Son activation requiert la liaison d’un peptide Shh sur le récepteur Patched (Ptc) qui réprime l’activité constitutive de Smoothened (Smo), un récepteur apparenté à la famille des récepteurs couplés aux protéines G (RCPG). Récemment, des essais cliniques pour le traitement de médulloblastomes et de diverses tumeurs solides chez l’Homme ont été menés avec des antagonis
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12

Malvezzi, Alberto. "Modelos de virtual Screening de inibidores da cruzaína: desenvolvimento e validação experimental." Universidade de São Paulo, 2008. http://www.teses.usp.br/teses/disponiveis/46/46135/tde-10082016-115529/.

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Com o objetivo de buscar e identificar novo(s) inibidor(es) da cruzaína uma cisteíno-protease do Trypanosoma cruzi, o agente etiológico da doença de Chagas foram propostos, validados e, a seguir, aplicados sobre a biblioteca de compostos ZINC (3.294.714 compostos), dois modelos de virtual screening (Modelos I e II). Os modelos de virtual screening propostos, contendo seqüências de filtros físicoquímicos, farmacofóricos, de docking e de seleção por inspeção visual, foram construídos a partir de informações de 13 complexos da cruzaína e de 20 complexos de outras cisteínoprotease, cujas estrutu
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13

Lu, Chien-Sheng, and 盧建勝. "Study on Generation of Chemical Function Based Pharmacophore Models for Hepatitis C virus NS3 Protease Inhibitors." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/7kx8mz.

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碩士<br>國立清華大學<br>分子醫學研究所<br>92<br>Chmical function based pharmacophore models were developed for a series of pyrimidinone- and pyrazinone-based HCV NS3 protease inhibitors. The pharmacophore models were generated using a training set consisting of 20 inhibitors. The activity spread, expressed in IC50 of training set molecules was from 20 to 30000 nM. The most predictive pharmacophore model (hypothesis 1), consisting of three features, namely, two hydrophobic, one hydrogen bond donor and one hydrophobic aromatic, had a correlation (r) of 0.943 and a root mean square of 0.886, and the cost differ
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14

Chen, Kuan-Ju, and 陳冠如. "Applying 3D-QSAR technique to construct the pharmacophore model of farnesyltransferase inhibitors." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/52165476443295609708.

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碩士<br>國立清華大學<br>分子醫學研究所<br>96<br>Abstract A set of 68 imidazole and cyanophenyl containing farnesyltransferase (FTase) inhibitors were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) , comparative molecular similarity indices analysis (CoMSIA), and a pharmacophore building method, the Catalyst program. The structures of these inhibitors were generated theoretically, and the conformations used in the 3D-QSAR studies were defined by docking them into the known structure of FTase binding pocket th
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15

Liao, Bo-Chang, and 廖柏錩. "Development of Predictive Pharmacophore Model for Tyrosinase Inhibitors Derived from Screening Herbal Compounds." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/12093990032203469031.

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碩士<br>國立彰化師範大學<br>生物技術研究所<br>100<br>Tyrosinase (EC 1.14.18.1) is an oxidase with copper, widely distributed in microorganisms, plants and animal body, is an enzyme that plays a very important role in melanin synthesis. Melanin in mammalians can protect the skin from UV-induced injury by absorbing UV light. However, melanin was not metabolized timely and accumulated in the skin, it might cause dark spots or freckles and might cause melanoma. Tyrosinase is the rate-limiting enzyme in melanin biosynthesis. It catalyzes the reaction of the hydroxylation of tyrosine to Dopa and the oxidation of dop
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16

Burger, Pieter Buys. "Development of a dynamic receptor-based pharmacophore model of Plasmodium falciparum spermidine synthase for selective inhibitor identification." Thesis, 2009. http://hdl.handle.net/2263/24974.

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Malaria affects the daily lives of more than 2 billion people worldwide and has been estimated to result in 300-500 million clinical cases annually leading to approximately 2 million deaths, mainly caused by the most virulent malaria species, Plasmodium falciparum. The lack of a vaccine and the rapid emergence and spread of drug resistant strains of P. falciparum, necessitate the development of new antimalarials and the identification and validation of new parasite-specific therapeutic targets. Numerous studies directed at interfering with the polyamine biosynthetic pathway in P. falciparum ha
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17

Chiang, Yi-Kun, and 姜義坤. "Generation of Ligand-Based Pharmacophore Model and Virtual Screening for Identification of Novel Tubulin Inhibitors with Potent Cellular Anticancer Activity." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/96192529700177694426.

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碩士<br>國立清華大學<br>生物資訊與結構生物研究所<br>97<br>A pharmacophore model, Hypo1, was built based on 21 training-set indole compounds with varying levels of antiproliferative activity. Hypo1 possessed important chemical features required for the inhibitors and demonstrated good predictive ability for biological activity with high correlation coefficient of 0.96 and 0.89 for the training-set and test-set compounds, respectively. Further utilization of Hypo1 pharmacophore model to screen chemical database in silico led to the identification of four compounds with antiproliferative activity. Among these four c
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18

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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19

Ho, Jeffrey C. "Development of a model for the [mu] opioid receptor pharmacophore a dissertation submitted in partial fulfillment ... for the degree of Doctor of Philosophy (Medicinal Chemistry) ... /." 1997. http://catalog.hathitrust.org/api/volumes/oclc/68800570.html.

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20

Shahani, Vijay Mohan. "An Exploration into the Molecular Recognition of Signal Transducer and Activator of Transcription 3 Protein Using Rationally Designed Small Molecule Binders." Thesis, 2013. http://hdl.handle.net/1807/43719.

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Signal transducer and activator of transcription 3 (STAT3) is a cancer-driving proto-oncoprotein that represents a novel target for the development of chemotherapeutics. In this study, the functional requirements to furnish a potent STAT3 inhibitor was investigated. First, a series of peptidomimetic inhibitors were rationally designed from lead parent peptides. Prepared peptidomimetics overcame the limitations normally associated with peptide agents and displayed improved activity in biophysical evaluations. Notably, lead peptidomimetic agents possessed micromolar cellular activity which was u
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