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ArticlesPeer ReviewedFull Text
Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
Author / Creator:Newman, Joseph A. ; Douangamath, Alice ; Yadzani, Setayesh ; Yosaatmadja, Yuliana ; Aimon, Antony ; Brandão-Neto, José ; Dunnett, Louise ; Gorrie-stone, Tyler ; Skyner, Rachael ; Fearon, Daren ; Schapira, Matthieu ; von Delft, Frank ; Gileadi, Opher
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2021-08, Vol.12 (1), p.4848-11, Article 4848
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ArticlesPeer ReviewedFull Text
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease
Author / Creator:Bray, Simon ; Dudgeon, Tim ; Skyner, Rachael ; Backofen, Rolf ; Grüning, Björn ; von Delft, Frank
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2022-04, Vol.14 (1), p.22-22, Article 22
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ArticlesPeer ReviewedFull Text
Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology
Author / Creator:Ferla, Matteo P. ; Sánchez-García, Rubén ; Skyner, Rachael E. ; Gahbauer, Stefan ; Taylor, Jenny C. ; von Delft, Frank ; Marsden, Brian D. ; Deane, Charlotte M.
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2025-01, Vol.17 (1), p.4-13, Article 4
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ArticlesPeer ReviewedFull Text
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
Author / Creator:Carbery, Anna ; Buttenschoen, Martin ; Skyner, Rachael ; von Delft, Frank ; Deane, Charlotte M.
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2024-03, Vol.16 (1), p.32-17, Article 32
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ArticlesPeer ReviewedFull Text
Whimsical math Math Bytes Google Bombs, Chocolate-Covered Pi, and Other Cool Bits in Computing Tim Chartier Princeton University Press, 2014. 150 pp
Author / Creator:Skyner, Rachael
Journal title:Science (American Association for the Advancement of Science), 2014-09, Vol.345 (6201), p.1127-1128
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ArticlesPeer ReviewedFull Text
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Author / Creator:Douangamath, Alice ; Fearon, Daren ; Gehrtz, Paul ; Krojer, Tobias ; Lukacik, Petra ; Owen, C. David ; Resnick, Efrat ; Strain-Damerell, Claire ; Aimon, Anthony ; Ábrányi-Balogh, Péter ; Brandão-Neto, José ; Carbery, Anna ; Davison, Gemma ; Dias, Alexandre ; Downes, Thomas D. ; Dunnett, Louise ; Fairhead, Michael ; Firth, James D. ; Jones, S. Paul ; Keeley, Aaron ; Keserü, György M. ; Klein, Hanna F. ; Martin, Mathew P. ; Noble, Martin E. M. ; O’Brien, Peter ; Powell, Ailsa ; Reddi, Rambabu N. ; Skyner, Rachael ; Snee, Matthew ; Waring, Michael J. ; Wild, Conor ; London, Nir ; von Delft, Frank ; Walsh, Martin A.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2020-10, Vol.11 (1), p.5047-5047, Article 5047
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ArticlesFull Text
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
Author / Creator:Schuller, Marion ; Correy, Galen J ; Gahbauer, Stefan ; Fearon, Daren ; Wu, Taiasean ; Díaz, Roberto Efraín ; Young, Iris D ; Luan Carvalho Martins ; Smith, Dominique H ; Schulze-Gahmen, Ursula ; Owens, Tristan W ; Deshpande, Ishan ; Merz, Gregory E ; Thwin, Aye C ; Biel, Justin T ; Peters, Jessica K ; Moritz, Michelle ; Herrera, Nadia ; Kratochvil, Huong T ; Qcrg Structural Biology Consortium ; Aimon, Anthony ; Bennett, James M ; Jose Brandao Neto ; Cohen, Aina E ; Dias, Alexandre ; Douangamath, Alice ; Dunnett, Louise ; Fedorov, Oleg ; Ferla, Matteo P ; Fuchs, Martin ; Gorrie-Stone, Tyler J ; Holton, James M ; Johnson, Michael G ; Krojer, Tobias ; Meigs, George ; Powell, Ailsa J ; Johannes Gregor Matthias Rack ; Rangel, Victor L ; Russi, Silvia ; Skyner, Rachael E ; Smith, Clyde A ; Soares, Alexei S ; Wierman, Jennifer L ; Zhu, Kang ; Jura, Natalia ; Ashworth, Alan ; Irwin, John ; Thompson, Michael C ; Gestwicki, Jason E ; Frank Von Delft ; Shoichet, Brian K ; Fraser, James S ; Ahel, Ivan
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2020-11
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ReportsFull Text
Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology
Author / Creator:Ferla, Matteo P ; Sánchez-García, Rubén ; Skyner, Rachael E ; Gahbauer, Stefan ; Taylor, Jenny C ; von Delft, Frank ; Marsden, Brian D ; Deane, Charlotte M
Publisher:BioMed Central Ltd
Journal title:Journal of Cheminformatics, 2025, Vol.17 (1)
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ArticlesFull Text
Fragment libraries designed to be functionally diverse recover protein binding information more efficiently than standard structurally diverse libraries
Author / Creator:Carbery, Anna ; Skyner, Rachael E ; Frank Von Delft ; Deane, Charlotte M
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2022-03
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ReviewsPeer ReviewedFull Text
Whimsical math
Author / Creator:Skyner, Rachael
Publisher:Washington: American Association for the Advancement of Science
Journal title:Science (American Association for the Advancement of Science), 2014, Vol.345 (6201), p.1127-1128
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ArticlesFull Text
Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors
Author / Creator:Aimon, Anthony ; Bar-David, Elad ; Barr, Haim ; Bilenko, Vitaliy A ; Bowman, Gregory R ; Brwewitz, Lennart ; Sarma Bvnbs ; Carbery, Anna ; Carney, Daniel ; Cattermole, Emma ; Chang, Edcon ; Cohen, Galit ; Cole, Jason ; Croll, Tristan Ian ; Cvitkovic, Milan ; Dias, Alex ; Donckers, Kim ; Dotson, David L ; Duberstein, Shirly ; Dunnett, Louise ; Fairhead, Mike ; Ferla, Matteo ; Fernandes, Rafaela S ; Ferrins, Lori ; Foster, Richard ; Fraisse, Laurent ; Giroud, Charline ; Glass, William G ; Glen, Robert ; Godoy, Andre S ; Gorichko, Marian ; Gorrie-Stone, Tyler ; Hahn, Sophie ; Heer, Jag ; Henry, Michael ; Israely, Tomer ; Jajack, Andrew ; Jochmans, Dirk ; Tobias, John ; Kang, Lulu ; Kantsadi, Anastassia L ; Kenny, Peter W ; Kiappes, J L ; La, Van ; Lefker, Bruce A ; London, Nir ; Lukacik, Petra ; Macdonald, Hannah Bruce ; Maclean, Elizabeth M ; Mccorkindale, Willam ; Melamed, Sharon ; Melnykov, Kostiantyn P ; Miesen, Pascal ; Mikolajek, Halina ; Minh, David ; Jose Brandao Neto ; Neyts, Johan ; Oliva, Glaucius ; Pai, Ruby ; Pan, Jin ; Paran, Nir ; Perry, Benjamin ; Pingle, Maneesh ; Powell, Ailsa ; Pulido, Ivan ; Rangel, Victor L ; Reddi, Rambabu N ; Reid, St Patrick ; Rodriguez-Guerra, Jaime ; Rosales, Romel ; Rufa, Dominic A ; Saar, Kadi ; Kumar Singh Saikatendu ; Eidarus Salah ; Shafeev, Mikhail ; Shaqra, Ala M ; Sittner, Assa ; Sjo, Peter ; Skyner, Rachael ; Smalley, Adam ; Solmesky, Leonardo J ; Spencer, John ; Swamy, Vishwanath ; Thompson, Warren ; Thompson, Andrew ; Tomlinson, Charlie ; Tsurupa, Igor S ; Tumber, Anthony ; Vaschetto, Mariana ; Vitner, Einat B ; Voelz, Vincent ; Frank Von Delft ; Walsh, Martin ; Weatherall, Charlie ; Wild, Conor Francis ; Witt, Karolina D ; Wright, Nathan ; Zaidmann, Daniel ; Zitzmann, Nicole ; Zvornicanin, Sarah N
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2023-09
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Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase

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Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

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Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

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Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures

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Whimsical math Math Bytes Google Bombs, Chocolate-Covered Pi, and Other Cool Bits in Computing Tim Chartier Princeton University Press, 2014. 150 pp

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Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

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Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking

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Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology

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Fragment libraries designed to be functionally diverse recover protein binding information more efficiently than standard structurally diverse libraries

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Whimsical math

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Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

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