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Relevant bibliographies by topics / Computer-based drug design / Dissertations / Theses

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Dissertations / Theses on the topic 'Computer-based drug design'

Author: Grafiati

Published: 9 March 2023

Last updated: 31 July 2025

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1

Nomkoko, Thembelani Edmund. "Computer-aided chemical speciation in metal-based drug design." Doctoral thesis, University of Cape Town, 2002. http://hdl.handle.net/11427/21347.

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Formation constants of Cu²⁺, Ni²⁺, Zn²⁺, Ca²⁺ and Gd³⁺ with the polyamine(amide) ligands N,N' -bis(2-hydroxyiminopropionyl) propane-1,3-diamine (L² ) and (1, 15)- bis(N,N-dimethyl)-5, 11-dioxo-8-(N-benzyl)-l ,4,8, 12, 15-pentaazapentadecane (L³ ) as well as those of Gd³⁺ with 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime (L 1 ) were investigated by glass electrode potentiometry at 25°C and an ionic strength (I) of 0.15 mol dm-³.

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2

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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3

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.

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4

Shi, Guqin. "Structure-based Computer-aided Drug Design and Analyses against Disease Target: Cytokine IL-6/IL-6R/GP130 Complex." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu151197172881965.

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5

ORSATO, ALEXANDRE. "Studies on tumor drug targeting." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2011. http://hdl.handle.net/10281/19200.

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Tumor drug targeting is one of the most promising therapeutic strategies in oncology. The aim of this PhD work was the study of the essential features required for the assembly of tumor targeting conjugates.This work was focused on the deveploment of ligands for the GRP receptor that should function as carrier molecules for the targeting of tumor cells overexpressing this receptor. For this purpose, non-peptide GRP mimetics were designed, using a computer-based drug design technique, synthesized and tested. Two analogue compounds based on a bicyclic scaffold exerted an antagonist behaviour on

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6

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.

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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

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7

Craan, Tobias Friedrich [Verfasser], and Gerhard [Akademischer Betreuer] Klebe. "Fragment based Drug Discovery : Design and Validation of a Fragment Library ; Computer-based Fragment Screening and Fragment-to-Lead Expansion / Tobias Friedrich Craan. Betreuer: Gerhard Klebe." Marburg : Philipps-Universität Marburg, 2011. http://d-nb.info/1013288807/34.

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8

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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9

Ward, D. J. "Further development of methods for the computer-aided design of neuropeptide-based drugs." Thesis, University of Manchester, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.280534.

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10

Vankayala, Sai Lakshmana Kumar. "Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction." Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4601.

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This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kin

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11

Tripathi, Ashutosh. "DEVELOPMENT OF HINT BASED COMPUTATIONAL TOOLS FOR DRUG DESIGN: APPLICATIONS IN THE DESIGN AND DEVELOPMENT OF NOVEL ANTI-CANCER AGENTS." VCU Scholars Compass, 2009. http://scholarscompass.vcu.edu/etd/1866.

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The overall aim of the research is to develop a computational platform based on HINT paradigm for manipulating, predicting and analyzing biomacromolecular-ligand structure. A second synergistic goal is to apply the above methodology to design novel and potent anti-cancer agents. The crucial role of the microtubule in cell division has identified tubulin as an interesting target for the development of therapeutics for cancer. Pyrrole-containing molecules derived from nature have proven to be particularly useful as lead compounds for drug development. We have designed and developed a series o

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12

Hosseini, Seyed Ali. "Modeling protein dynamics and protein-drug interactions with Monte Carlo based techniques." Doctoral thesis, Universitat de Barcelona, 2015. http://hdl.handle.net/10803/294730.

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A complete understanding of complex formation between proteins and ligands, a crucial matter for pharmacology and, more in general, in biomedicine, requires a detailed knowledge of their static and dynamic atomic interactions. The main objective of this thesis is to test recent developments in conformational sampling techniques in providing such a dynamical view. We aim at developing new protocols and methods for such a study. Moreover, we want to show how its application can aid in addressing existing problems in the biophysics of protein ligand interactions. Moreover, we apply and refine nov

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13

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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14

Lin, Fang-Yu, and 林芳宇. "Structure-Based Lead Optimization with Synthetic Accessibility in Computer-Aided Drug Design." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/76q9jk.

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15

Gainza, Cirauqui Pablo. "Computational Protein Design with Ensembles, Flexibility and Mathematical Guarantees, and its Application to Drug Resistance Prediction, and Antibody Design." Diss., 2015. http://hdl.handle.net/10161/10468.

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<p>Proteins are involved in all of life's processes and are also responsible for many diseases. Thus, engineering proteins to perform new tasks could revolutionize many areas of biomedical research. One promising technique for protein engineering is computational structure-based protein design (CSPD). CSPD algorithms search large protein conformational spaces to approximate biophysical quantities. In this dissertation we present new algorithms to realistically and accurately model how amino acid mutations change protein structure. These algorithms model continuous flexibility, protein ensem

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16

"A computational-based drug development framework." 2011. http://library.cuhk.edu.hk/record=b5894618.

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Tse, Ching Man.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2011.<br>Includes bibliographical references (p. 188-200).<br>Abstracts in English and Chinese.<br>Abstract --- p.i<br>Acknowledgement --- p.vi<br>Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- Obtain information on drug targets --- p.3<br>Chapter 1.2 --- Drug Design --- p.5<br>Chapter 1.3 --- Interface for interaction --- p.9<br>Chapter 1.4 --- Summary --- p.10<br>Chapter 2 --- Background Study --- p.12<br>Chapter 2.1 --- Protein Function Prediction --- p.16<br>Chapter 2.2 --- Drug Design --- p.37<br>Chapte

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17

"A computational framework for structure-based drug discovery with GPU acceleration." 2011. http://library.cuhk.edu.hk/record=b5894765.

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Li, Hongjian.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2011.<br>Includes bibliographical references (p. 132-156).<br>Abstracts in English and Chinese.<br>Abstract --- p.i<br>Abstract in Chinese --- p.iii<br>Acknowledgement --- p.iv<br>Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- Motivation --- p.2<br>Chapter 1.2 --- Objective --- p.2<br>Chapter 1.3 --- Method --- p.3<br>Chapter 1.4 --- Outline --- p.4<br>Chapter 2 --- Background --- p.7<br>Chapter 2.1 --- Overview of the Pharmaceutical Industry --- p.7<br>Chapter 2.2 --- The Process of Modern Drug Discovery ---

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18

O'Neill, Kale. "IMIDAZOLE-BASED MOLECULES AS PREVENTATIVE THERAPEUTICS FOR ISCHEMIC NEURONAL DEGRADATION." 2013. http://hdl.handle.net/10222/38567.

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Computer-aided drug design is an exceptionally useful tool for screening a large number of potential drug molecules to evaluate their therapeutic potential. This technique is both effective and economical. Approximately 120 imidazole-containing molecules were computationally designed and evaluated using gas-phase and solution-phase simulations to assess their propensity for acting as a chelating agent with twenty-six biologically relevant cations. Of particular interest was their ability to chelate Zn2+ and Ca2+, which play a key role in the degradation of neurons following an ischemic stro

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