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A structural biology view of target drugability

, PhD & , PhD
Pages 391-401 | Published online: 26 Mar 2008

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Nagasuma Chandra. (2009) Computational systems approach for drug target discovery. Expert Opinion on Drug Discovery 4:12, pages 1221-1236.
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Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D. Hammock & F. Javier Luque. (2023) Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. Journal of Chemical Information and Modeling 63:10, pages 3209-3225.
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Jianbo Liao, Qinyu Wang, Fengxu Wu & Zunnan Huang. (2022) In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets. Molecules 27:20, pages 7103.
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Linette Ruston. 2022. Biopharmaceutics. Biopharmaceutics 99 111 .
Christoph H. Emmerich, Lorena Martinez Gamboa, Martine C. J. Hofmann, Marc Bonin-Andresen, Olga Arbach, Pascal Schendel, Björn Gerlach, Katja Hempel, Anton Bespalov, Ulrich Dirnagl & Michael J. Parnham. (2020) Improving target assessment in biomedical research: the GOT-IT recommendations. Nature Reviews Drug Discovery 20:1, pages 64-81.
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Javier Vazquez, Alessandro Deplano, Albert Herrero, Enric Gibert, Enric Herrero & F. Javier Luque. (2020) Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening. Journal of Chemical Information and Modeling 60:9, pages 4231-4245.
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Clement Agoni, Fisayo A. Olotu, Pritika Ramharack & Mahmoud E. Soliman. (2020) Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?. Journal of Molecular Modeling 26:6.
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Ursula Egner & Roman C. Hillig. 2020. Structural Biology in Drug Discovery. Structural Biology in Drug Discovery 23 52 .
Jean‐Paul Renaud. 2020. Structural Biology in Drug Discovery. Structural Biology in Drug Discovery 1 22 .
Monika Schäfer-Korting & Christian Zoschke. 2021. Organotypic Models in Drug Development. Organotypic Models in Drug Development 29 56 .
Tiziana Ginex, Javier Vazquez, Enric Gilbert, Enric Herrero & Francisco J Luque. (2019) Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies. Future Medicinal Chemistry 11:10, pages 1177-1193.
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Javier Vázquez, Alessandro Deplano, Albert Herrero, Tiziana Ginex, Enric Gibert, Obdulia Rabal, Julen Oyarzabal, Enric Herrero & F. Javier Luque. (2018) Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen. Journal of Chemical Information and Modeling 58:8, pages 1596-1609.
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Jérémie Mortier, Pratik Dhakal & Andrea Volkamer. (2018) Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces. Molecules 23:8, pages 1959.
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Andrea Volkamer, Mathias M. von Behren, Stefan Bietz & Matthias Rarey. 2018. Applied Chemoinformatics. Applied Chemoinformatics 283 311 .
Sarah K. WoollerGraeme Benstead-HumeXiangrong ChenYusuf AliFrances M.G. Pearl. (2017) Bioinformatics in translational drug discovery. Bioscience Reports 37:4.
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Carl A. Machutta, Christopher S. Kollmann, Kenneth E. Lind, Xiaopeng Bai, Pan F. Chan, Jianzhong Huang, Lluis Ballell, Svetlana Belyanskaya, Gurdyal S. Besra, David Barros-Aguirre, Robert H. Bates, Paolo A. Centrella, Sandy S. Chang, Jing Chai, Anthony E. Choudhry, Aaron Coffin, Christopher P. Davie, Hongfeng Deng, Jianghe Deng, Yun Ding, Jason W. Dodson, David T. Fosbenner, Enoch N. Gao, Taylor L. Graham, Todd L. Graybill, Karen Ingraham, Walter P. Johnson, Bryan W. King, Christopher R. Kwiatkowski, Joël Lelièvre, Yue Li, Xiaorong Liu, Quinn Lu, Ruth Lehr, Alfonso Mendoza-Losana, John Martin, Lynn McCloskey, Patti McCormick, Heather P. O’Keefe, Thomas O’Keeffe, Christina Pao, Christopher B. Phelps, Hongwei Qi, Keith Rafferty, Genaro S. Scavello, Matt S. Steiginga, Flora S. Sundersingh, Sharon M. Sweitzer, Lawrence M. Szewczuk, Amy Taylor, May Fern Toh, Juan Wang, Minghui Wang, Devan J. Wilkins, Bing Xia, Gang Yao, Jean Zhang, Jingye Zhou, Christine P. Donahue, Jeffrey A. Messer, David Holmes, Christopher C. Arico-Muendel, Andrew J. Pope, Jeffrey W. Gross & Ghotas Evindar. (2017) Prioritizing multiple therapeutic targets in parallel using automated DNA-encoded library screening. Nature Communications 8:1.
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Molly Chilton, Ben Clennell, Fredrik Edfeldt & Stefan Geschwindner. (2017) Hot-Spotting with Thermal Scanning: A Ligand- and Structure-Independent Assessment of Target Ligandability. Journal of Medicinal Chemistry 60:12, pages 4923-4931.
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Hiba Abi Hussein, Colette Geneix, Michel Petitjean, Alexandre Borrel, Delphine Flatters & Anne-Claude Camproux. (2017) Global vision of druggability issues: applications and perspectives. Drug Discovery Today 22:2, pages 404-415.
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Albert J. Kooistra & Andrea Volkamer. 2017. Platform Technologies in Drug Discovery and Validation. Platform Technologies in Drug Discovery and Validation 197 236 .
Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini & F. Javier Luque. (2016) Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding. Journal of Molecular Modeling 22:6.
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Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini & F. J. Luque. (2016) Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR. Journal of Computational Chemistry 37:13, pages 1147-1162.
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Thomas G. Davies, Harren Jhoti, Puja Pathuri & Glyn Williams. 2016. Fragment-based Drug Discovery Lessons and Outlook. Fragment-based Drug Discovery Lessons and Outlook 37 56 .
Jayme L. Dahlin, James Inglese & Michael A. Walters. (2015) Mitigating risk in academic preclinical drug discovery. Nature Reviews Drug Discovery 14:4, pages 279-294.
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Aditi Gangopadhyay & Abhijit Datta. (2015) Identification of inhibitors against the potential ligandable sites in the active cholera toxin. Computational Biology and Chemistry 55, pages 37-48.
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Andrea Volkamer, Sameh Eid, Samo Turk, Sabrina Jaeger, Friedrich Rippmann & Simone Fulle. (2015) Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery. Journal of Chemical Information and Modeling 55:3, pages 538-549.
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Jonas Aretz, Eike-Christian Wamhoff, Jonas Hanske, Dario Heymann & Christoph Rademacher. (2014) Computational and Experimental Prediction of Human C-Type Lectin Receptor Druggability. Frontiers in Immunology 5.
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Andrea VolkamerMatthias Rarey. (2014) Exploiting structural information for drug-target assessment. Future Medicinal Chemistry 6:3, pages 319-331.
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Tiziana Masini, Blijke S. Kroezen & Anna K.H. Hirsch. (2013) Druggability of the enzymes of the non-mevalonate-pathway. Drug Discovery Today 18:23-24, pages 1256-1262.
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Giovanna ZinzallaVeronique HamonXavier Morelli. 2013. Understanding and Exploiting Protein–Protein Interactions as Drug Targets. Understanding and Exploiting Protein–Protein Interactions as Drug Targets 18 31 .
Giovanna Zinzalla. 2013. Understanding and Exploiting Protein–Protein Interactions as Drug Targets. Understanding and Exploiting Protein–Protein Interactions as Drug Targets.
Geoffrey Holdgate, Stefan Geschwindner, Alex Breeze, Gareth Davies, Nicola Colclough, David Temesi & Lara Ward. 2013. Protein-Ligand Interactions. Protein-Ligand Interactions 327 355 .
Michael M. Hann & György M. Keserü. (2012) Finding the sweet spot: the role of nature and nurture in medicinal chemistry. Nature Reviews Drug Discovery 11:5, pages 355-365.
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Andrea Volkamer, Daniel Kuhn, Thomas Grombacher, Friedrich Rippmann & Matthias Rarey. (2012) Combining Global and Local Measures for Structure-Based Druggability Predictions. Journal of Chemical Information and Modeling 52:2, pages 360-372.
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Margaret A. Johns, Andreas Russ & Haian Fu. 2012. Chemical Genomics. Chemical Genomics 320 332 .
Isabella Gashaw, Peter Ellinghaus, Anette Sommer & Khusru Asadullah. (2012) What makes a good drug target?. Drug Discovery Today 17, pages S24-S30.
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Jutta Wanner, David C Fry, Zhengwei Peng & John Roberts. (2011) Druggability assessment of protein–protein interfaces. Future Medicinal Chemistry 3:16, pages 2021-2038.
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Isabella Gashaw, Peter Ellinghaus, Anette Sommer & Khusru Asadullah. (2011) What makes a good drug target?. Drug Discovery Today 16:23-24, pages 1037-1043.
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Ian R. CraigChristopher Pfleger, Holger Gohlke, Jonathan W. EssexKatrin Spiegel. (2011) Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins. Journal of Chemical Information and Modeling 51:10, pages 2666-2679.
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Fredrik N.B. Edfeldt, Rutger H.A. Folmer & Alexander L. Breeze. (2011) Fragment screening to predict druggability (ligandability) and lead discovery success. Drug Discovery Today 16:7-8, pages 284-287.
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Robert P. Sheridan, Vladimir N. Maiorov, M. Katharine Holloway, Wendy D. Cornell & Ying-Duo Gao. (2010) Drug-like Density: A Method of Quantifying the “Bindability” of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank. Journal of Chemical Information and Modeling 50:11, pages 2029-2040.
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Peter Schmidtke & Xavier Barril. (2010) Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites. Journal of Medicinal Chemistry 53:15, pages 5858-5867.
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David H Drewry & Ricardo Macarron. (2010) Enhancements of screening collections to address areas of unmet medical need: an industry perspective. Current Opinion in Chemical Biology 14:3, pages 289-298.
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Jesus Seco, F. Javier Luque & Xavier Barril. (2009) Binding Site Detection and Druggability Index from First Principles. Journal of Medicinal Chemistry 52:8, pages 2363-2371.
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Douglas S. Auld, Ya-Qin Zhang, Noel T. Southall, Ganesha Rai, Marc Landsman, Jennifer MacLure, Daniel Langevin, Craig J. Thomas, Christopher P. Austin & James Inglese. (2009) A Basis for Reduced Chemical Library Inhibition of Firefly Luciferase Obtained from Directed Evolution. Journal of Medicinal Chemistry 52:5, pages 1450-1458.
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Stefan Henrich, Outi M. H. Salo-Ahen, Bingding Huang, Friedrich F. Rippmann, Gabriele Cruciani & Rebecca C. Wade. (2009) Computational approaches to identifying and characterizing protein binding sites for ligand design. Journal of Molecular Recognition, pages n/a-n/a.
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