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Expert Opinion on Drug Discovery Volume 5, 2010 - Issue 10
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Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design

Boaz Musafia 15 HaGeula St., Hod Hasharon, 45272, Israel [email protected]
&
Hanoch Senderowitz Bar-Ilan University, Department of Chemistry, Faculty of Exact Sciences, Ramat-Gan 52900, Israel [email protected]
Pages 943-959 | Published online: 16 Sep 2010

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David Lagorce, Bruno O Villoutreix & Maria A Miteva. (2011) Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package. Expert Opinion on Drug Discovery 6:3, pages 339-351.
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Articles from other publishers (14)

Ruth Nussinov, Yonglan Liu, Wengang Zhang & Hyunbum Jang. (2023) Protein conformational ensembles in function: roles and mechanisms. RSC Chemical Biology 4:11, pages 850-864.
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Ruth Nussinov, Mingzhen Zhang, Ryan Maloney, Yonglan Liu, Chung-Jung Tsai & Hyunbum Jang. (2022) Allostery: Allosteric Cancer Drivers and Innovative Allosteric Drugs. Journal of Molecular Biology 434:17, pages 167569.
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Renzhi Chen, Yang Shen, Sihan Yang & Yandong Zhang. (2020) Conformational Design Principles in Total Synthesis. Angewandte Chemie International Edition 59:34, pages 14198-14210.
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Renzhi Chen, Yang Shen, Sihan Yang & Yandong Zhang. (2020) Conformational Design Principles in Total Synthesis. Angewandte Chemie 132:34, pages 14302-14314.
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Tahsin F. Kellici, Dimitrios Ntountaniotis, George Liapakis, Andreas G. Tzakos & Thomas Mavromoustakos. (2019) The dynamic properties of angiotensin II type 1 receptor inverse agonists in solution and in the receptor site. Arabian Journal of Chemistry 12:8, pages 5062-5078.
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Hezekiel M. Kumalo, Soumendranath Bhakat & Mahmoud E. Soliman. (2015) Heat-Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective. Chemical Biology & Drug Design 86:5, pages 1131-1160.
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Hannah H. Avgy-David & Hanoch Senderowitz. (2015) Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study. Journal of Chemical Information and Modeling 55:10, pages 2154-2167.
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Mark Agostino, Neha S Gandhi & Ricardo L Mancera. (2014) Development and application of site mapping methods for the design of glycosaminoglycans. Glycobiology 24:9, pages 840-851.
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Maria Zervou, Zoe Cournia, Constantinos Potamitis, George Patargias, Serdar Durdagi, Simona Golic Grdadolnik & Thomas Mavromoustakos. (2014) Insights into the molecular basis of action of the AT1 antagonist losartan using a combined NMR spectroscopy and computational approach. Biochimica et Biophysica Acta (BBA) - Biomembranes 1838:3, pages 1031-1046.
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Bahareh Honarparvar, Thavendran Govender, Glenn E. M. Maguire, Mahmoud E. S. Soliman & Hendrik G. Kruger. (2013) Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity. Chemical Reviews 114:1, pages 493-537.
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Workalemahu M. Berhanu, Girinath G. Pillai, Alexander A. Oliferenko & Alan R. Katritzky. (2012) Quantitative Structure-Activity/Property Relationships: The Ubiquitous Links between Cause and Effect. ChemPlusChem 77:7, pages 507-517.
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Govindan Subramanian & Shashidhar N. Rao. (2012) An integrated computational workflow for efficient and quantitative modeling of renin inhibitors. Bioorganic & Medicinal Chemistry 20:2, pages 851-858.
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Evan E Bolton, Jie Chen, Sunghwan Kim, Lianyi Han, Siqian He, Wenyao Shi, Vahan Simonyan, Yan Sun, Paul A Thiessen, Jiyao Wang, Bo Yu, Jian Zhang & Stephen H Bryant. (2011) PubChem3D: a new resource for scientists. Journal of Cheminformatics 3:1.
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Christoph Grebner, Johannes Becker, Svetlana Stepanenko & Bernd Engels. (2011) Efficiency of tabu-search-based conformational search algorithms. Journal of Computational Chemistry 32:10, pages 2245-2253.
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