Relevant bibliographies by topics / Scaffold hopping

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Scaffold hopping'

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

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Journal articles on the topic "Scaffold hopping"

1

Böhm, Hans-Joachim, Alexander Flohr, and Martin Stahl. "Scaffold hopping." Drug Discovery Today: Technologies 1, no. 3 (2004): 217–24. http://dx.doi.org/10.1016/j.ddtec.2004.10.009.

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Lloyd, David G. "Approaches to Scaffold Hopping." Drug Discovery Today: Technologies 10, no. 4 (2013): e451-e452. http://dx.doi.org/10.1016/j.ddtec.2013.09.001.

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Kanakaveti, Vishnupriya, Sakthivel Rathinasamy, Suresh K. Rayala, and Michael Gromiha. "Forging New Scaffolds from Old: Combining Scaffold Hopping and Hierarchical Virtual Screening for Identifying Novel Bcl-2 Inhibitors." Current Topics in Medicinal Chemistry 19, no. 13 (2019): 1162–72. http://dx.doi.org/10.2174/1568026619666190618142432.

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Background: Though virtual screening methods have proven to be potent in various instances, the technique is practically incomplete to quench the need of drug discovery process. Thus, the quest for novel designing approaches and chemotypes for improved efficacy of lead compounds has been intensified and logistic approaches such as scaffold hopping and hierarchical virtual screening methods were evolved. Till now, in all the previous attempts these two approaches were applied separately. Objective: In the current work, we made a novel attempt in terms of blending scaffold hopping and hierarchic
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Grabowski, Kristina, Ewgenij Proschak, Karl-Heinz Baringhaus, Oliver Rau, Manfred Schubert-Zsilavecz, and Gisbert Schneider. "Bioisosteric Replacement of Molecular Scaffolds: From Natural Products to Synthetic Compounds." Natural Product Communications 3, no. 8 (2008): 1934578X0800300. http://dx.doi.org/10.1177/1934578x0800300821.

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Natural products often contain scaffolds or core structures that prevent immediate synthetic accessibility. It is, therefore, desirable to find isosteric chemotypes that allow for scaffold-hopping or re-scaffolding. The idea is to obtain simpler chemotypes that are synthetically feasible and exhibit either the same or similar bioactivity as the original natural product or reference compound. We developed and applied a virtual screening technique that represents a molecular scaffold by its side-chain attachment points (exit-vectors) and properties of the side-chain substituents. The technique w
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Hu, Ye, and Jürgen Bajorath. "Global assessment of scaffold hopping potential for current pharmaceutical targets." MedChemComm 1, no. 5 (2010): 339–44. http://dx.doi.org/10.1039/c0md00156b.

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Vainio, Mikko J., Thierry Kogej, Florian Raubacher, and Jens Sadowski. "Scaffold Hopping by Fragment Replacement." Journal of Chemical Information and Modeling 53, no. 7 (2013): 1825–35. http://dx.doi.org/10.1021/ci4001019.

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Hu, Ye, Dagmar Stumpfe, and Jürgen Bajorath. "Recent Advances in Scaffold Hopping." Journal of Medicinal Chemistry 60, no. 4 (2016): 1238–46. http://dx.doi.org/10.1021/acs.jmedchem.6b01437.

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Sun, Hongmao, Gregory Tawa, and Anders Wallqvist. "Classification of scaffold-hopping approaches." Drug Discovery Today 17, no. 7-8 (2012): 310–24. http://dx.doi.org/10.1016/j.drudis.2011.10.024.

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Schuffenhauer, Ansgar. "Computational methods for scaffold hopping." Wiley Interdisciplinary Reviews: Computational Molecular Science 2, no. 6 (2012): 842–67. http://dx.doi.org/10.1002/wcms.1106.

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Yamaguchi, Mayumi, Akira Matsuda, and Satoshi Ichikawa. "Synthesis of isoxazolidine-containing uridine derivatives as caprazamycin analogues." Organic & Biomolecular Chemistry 13, no. 4 (2015): 1187–97. http://dx.doi.org/10.1039/c4ob02142h.

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Dissertations / Theses on the topic "Scaffold hopping"

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Castagna, Diana. "Investigation of LPA₁ receptor antagonism/ATX inhibition by a scaffold hopping aproach and SAR analysis." Thesis, University of Strathclyde, 2016. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=26620.

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The Autotaxin-Lysophosphatidic acid (ATX-LPA) signalling pathway has been implicated in a variety of human disease states including angiogenesis, autoimmune diseases, cancer, fibrotic disease, inflammation, neurodegeneration, and neuropathic pain, amongst others. Two methods have been pursued in attempts to develop novel targets for this disease state which include: Route A – the development of novel LPA1 receptor antagonist, and Route B – the inhibition of the enzyme ATX required for the production of LPA (Scheme 1). Both of these routes will be pursued within this study with a view to develo
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Dahlgren, Markus. "Statistical molecular design, QSAR modeling, and scaffold hopping development of type III secretion inhibitors in Gram negative bacteria /." Doctoral thesis, Umeå : Department of Chemistry, Umeå Univ, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-32506.

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Callis, Timothy. "Pharmacophore Exploration of Small Molecules Targeting Protein Aggregation for the Treatment of Neurodegenerative Diseases." Thesis, The University of Sydney, 2022. https://hdl.handle.net/2123/28101.

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The treatment of neurodegenerative disease states that cause dementia, such as Alzheimer’s Disease (AD) and Frontotemporal Dementia (FTD), is one of the most significant challenges facing modern medicine. Targeting pathological aggregates of proteins such as transactive response DNA-binding protein 43 kDa (TDP-43) and microtubule associated protein tau has been identified as a possible therapeutic avenue for the development of disease- modifying treatments for a range of neurodegenerative conditions. The exploration of pharmacophores in the optimisation of drug candidates is a fundamental conc
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Pinel, Philippe. "Docking and Machine Learning approaches to explore new scaffolds for molecules of therapeutic interest." Electronic Thesis or Diss., Université Paris sciences et lettres, 2024. http://www.theses.fr/2024UPSLM015.

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La découverte de médicaments, de l'identification de candidats jusqu'au développement clinique, implique parfois de résoudre des problèmes de 'scaffold hopping', dans le but d'optimiser l'activité biologique, la sélectivité, les propriétés ADME, ou de réduire les préoccupations toxicologiques des molécules. Ils consistent à identifier des molécules actives dont les modes de liaison sont similaires mais dont les structures chimiques sont différentes de celles des actifs connus.Le 'large-step scaffold hopping', qui correspond au degré le plus élevé de différence structurelle avec la molécule ini
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Yamamoto, Koki. "Structure-activity Relationships for Development of Neurokinin-3 Receptor Antagonists with Reduced Environmental Impact." Kyoto University, 2019. http://hdl.handle.net/2433/242671.

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GALBIATI, ANDREA. "DESIGN AND SYNTHESIS OF NOVEL ENZYME INHIBITORS AS ANTIPROLIFERATIVE COMPOUNDS WITH ANTIPROTOZOAL AND ANTICANCER ACTIVITY." Doctoral thesis, Università degli Studi di Milano, 2021. http://hdl.handle.net/2434/827428.

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This dissertation describes the research carried out as part of a PhD program in Chemistry from the 1st October 2017 until 30th November 2020. The PhD project investigated the development of inhibitors of enzymes involved in important metabolic pathways, with the final aim to produce an antiproliferative effect. The present thesis combines the works performed at the University of Milan and Vrije Universiteit of Amsterdam. Part A describes the research performed in Amsterdam, NL during my period abroad from January to September 2019 in the research group of Professor Rob Leurs, at the Di
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Renner, Steffen [Verfasser]. "Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping / von Steffen Renner." 2006. http://d-nb.info/982481462/34.

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Pippione, A. C., A. Giraudo, D. Bonanni, et al. "Hydroxytriazole derivatives as potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors discovered by bioisosteric scaffold hopping approach." 2017. http://hdl.handle.net/10454/13966.

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Yes<br>The aldo-keto reductase 1C3 isoform (AKR1C3) plays a vital role in the biosynthesis of androgens, making this enzyme an attractive target for castration-resistant prostate cancer therapy. Although AKR1C3 is a promising drug target, no AKR1C3-targeted agent has to date been approved for clinical use. Flufenamic acid, a non-steroidal anti-inflammatory drug, is known to potently inhibit AKR1C3 in a non-selective manner as COX off-target effects are also observed. To diminish off-target effects, we have applied a scaffold hopping strategy replacing the benzoic acid moiety of flufenamic acid
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Pippione, A. C., I. M. Carnovale, D. Bonanni, et al. "Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid." 2018. http://hdl.handle.net/10454/16082.

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Yes<br>The aldo-keto reductase 1C3 (AKR1C3) isoform plays a vital role in the biosynthesis of androgens and is considered an attractive target in prostate cancer (PCa). No AKR1C3-targeted agent has to date been approved for clinical use. Flufenamic acid and indomethacine are non-steroidal anti-inflammatory drugs known to inhibit AKR1C3 in a non-selective manner as COX off-target effects are also observed. Recently, we employed a scaffold hopping approach to design a new class of potent and selective AKR1C3 inhibitors based on a N-substituted hydroxylated triazole pharmacophore. Following a sim
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Mikeš, Marek. "Explorace chemického prostoru za pomoci scaffold hoppingu." Master's thesis, 2014. http://www.nusl.cz/ntk/nusl-341730.

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This work is based on the Molpher SW project, which is client-server application aiding exploration of chemical space between two input molecules. Aim of master thesis was modify the current version of program to manage scaffold hopping technique. This technique represents molecule in a simplified way. The simpler molecule is called scaffold. First of all there was need to define seve- ral levels of granularity and for each level define morphing operators. Server was modified with respect for parallelization. Experimental exploration of chemical space with and without the new feature is part o
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Books on the topic "Scaffold hopping"

1

Folkers, Gerd, Raimund Mannhold, Nathan Brown, and Hugo Kubinyi. Scaffold Hopping in Medicinal Chemistry. Wiley & Sons, Incorporated, John, 2013.

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Folkers, Gerd, Raimund Mannhold, Nathan Brown, and Hugo Kubinyi. Scaffold Hopping in Medicinal Chemistry. Wiley & Sons, Incorporated, John, 2013.

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Folkers, Gerd, Raimund Mannhold, Nathan Brown, and Hugo Kubinyi. Scaffold Hopping in Medicinal Chemistry. Wiley & Sons, Limited, John, 2013.

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Folkers, Gerd, Raimund Mannhold, Nathan Brown, and Hugo Kubinyi. Scaffold Hopping in Medicinal Chemistry. Wiley & Sons, Incorporated, John, 2013.

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Scaffold Hopping In Medicinal Chemistry. Wiley-VCH Verlag GmbH, 2013.

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Book chapters on the topic "Scaffold hopping"

1

Grisoni, Francesca, and Gisbert Schneider. "Molecular Scaffold Hopping via Holistic Molecular Representation." In Methods in Molecular Biology. Springer US, 2021. http://dx.doi.org/10.1007/978-1-0716-1209-5_2.

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Sadek, B., D. Łażewska, S. Hagenow, K. Kieć-Kononowicz, and H. Stark. "Histamine H3R Antagonists: From Scaffold Hopping to Clinical Candidates." In Histamine Receptors. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-40308-3_5.

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Yamamoto, Koki. "Development of NK3R Antagonists with a Degradable Scaffold in the Natural Environment: Identification of NK3R Antagonists with a Decomposable Core Structure by Scaffold Hopping." In Structure–Activity Relationships for Development of Neurokinin-3 Receptor Antagonists. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-2965-8_4.

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Chen, Xingyu, Runyu Miao, Leihao Zhang, Zhen Yuan, Honglin Li, and Shiliang Li. "Computational methods for scaffold hopping." In Privileged Scaffolds in Drug Discovery. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-443-18611-0.00008-5.

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Silakari, Om, and Pankaj Kumar Singh. "Scaffold hopping: An approach to improve the existing pharmacological profile of NCEs." In Concepts and Experimental Protocols of Modelling and Informatics in Drug Design. Elsevier, 2021. http://dx.doi.org/10.1016/b978-0-12-820546-4.00011-8.

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Conference papers on the topic "Scaffold hopping"

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Li, Victor, and Yu Sun. "A computational Approach to Assess the Effect of Training Set on Generated Molecules Using Deep Learning-driven Scaffold Hopping." In 2024 IEEE MIT Undergraduate Research Technology Conference (URTC). IEEE, 2024. https://doi.org/10.1109/urtc65039.2024.10937622.

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Wale, Nikil, George Karypis, and Ian A. Watson. "METHODS FOR EFFECTIVE VIRTUAL SCREENING AND SCAFFOLD-HOPPING IN CHEMICAL COMPOUNDS." In Proceedings of the CSB 2007 Conference. PUBLISHED BY IMPERIAL COLLEGE PRESS AND DISTRIBUTED BY WORLD SCIENTIFIC PUBLISHING CO., 2007. http://dx.doi.org/10.1142/9781860948732_0041.

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Li, Victor, and Yu Sun. "Allo-DiffHopping: A Computational Approach for Allosteric Scaffold Hopping Using Conditional E(3) Equivariant Diffusion Models." In ICCBB 2024: 2024 8th International Conference on Computational Biology and Bioinformatics. ACM, 2024. https://doi.org/10.1145/3715020.3715039.

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Reports on the topic "Scaffold hopping"

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Wale, Nikil, George Karypis, and Ian A. Watson. Methods for Effective Virtual Screening and Scaffold-Hopping in Chemical Compounds. Defense Technical Information Center, 2007. http://dx.doi.org/10.21236/ada467533.

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