Frank von Delft (Frank Von Delft)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 56

Top Topics

Binding Protein

Molecular Dynamics Simulations

Machine Learning

Top Venues

Proceedings of the National Academy of Sciences of the United States of America

bioRxiv : the preprint server for biology

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Jasmin Cara Aschenbrenner, Andre Schutzer Godoy, Michael Fairhead, Charles W E Tomlinson, Max Winokan, Blake H Balcomb, Eda Capkin, Anu V Chandran, Mathew Golding, Lizbé Koekemoer, Peter J Harrison, Peter George Marples, Xiaomin Ni, Warren A Thompson, Conor Wild, Mary-Ann E Xavier, Daren Fearon, Frank von Delft
Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening. bioRxiv : the preprint server for biology (2024)
Peter J Harrison, Charles W E Tomlinson, Michael Fairhead, Max Winokan, Warren A Thompson, Conor Wild, Jasmin Cara Aschenbrenner, Blake H Balcomb, Peter George Marples, Anu V Chandran, Mathew Golding, Lizbé Koekemoer, Eleanor P Williams, SiYl Wang, Xiaomin Ni, Elizabeth MacLean, Charline Giroud, Andre Schutzer Godoy, Mary-Ann Elvina Xavier, Martin Austin Walsh, Daren Fearon, Frank von Delft
Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals. bioRxiv : the preprint server for biology (2024)
Andre Schutzer Godoy, Nathalya C M R Mesquita, Gabriela Dias Noske, Victor Oliveira Gawriljuk, Peter J Harrison, Blake H Balcomb, Jasmin Cara Aschenbrenner, Charles W E Tomlinson, Max Winokan, Jenke Scheen, Peter George Marples, Anu V Chandran, Xiaomin Ni, Warren A Thompson, Michael Fairhead, Daren Fearon, Lizbé Koekemoer, Mary-Ann Elvina Xavier, Martin Austin Walsh, Glaucius Oliva, Frank von Delft
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase. bioRxiv : the preprint server for biology (2024)
Andre Schutzer Godoy, Nathalya C M R Mesquita, Gabriela Dias Noske, Victor Oliveira Gawriljuk, Peter J Harrison, Blake H Balcomb, Jasmin Cara Aschenbrenner, Charles W E Tomlinson, Max Winokan, Jenke Scheen, Peter George Marples, Anu V Chandran, Xiaomin Ni, Warren A Thompson, Michael Fairhead, Daren Fearon, Lizbé Koekemoer, Mary-Ann Elvina Xavier, Martin Austin Walsh, Glaucius Oliva, Frank von Delft
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase. bioRxiv : the preprint server for biology (2024)
Xiaomin Ni, Andre Schutzer Godoy, Peter George Marples, Michael Fairhead, Blake H Balcomb, Matteo P Ferla, Charles W E Tomlinson, Siyi Wang, Charline Giroud, Jasmin Cara Aschenbrenner, Peter J Harrison, Max Winokan, Anu V Chandran, Warren A Thompson, Mary-Ann Elvina Xavier, Eleanor P Williams, Martin Austin Walsh, Daren Fearon, Lizbé Koekemoer, Frank von Delft
Crystallographic fragment screening delivers diverse chemical scaffolds for Zika virus NS2B-NS3 protease inhibitor development. bioRxiv : the preprint server for biology (2024)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Marion Schuller, Tryfon Zarganes-Tzitzikas, James Bennett, Stephane De Cesco, Daren Fearon, Frank von Delft, Oleg Fedorov, Paul E Brennan, Ivan Ahel
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens (Basel, Switzerland) 12 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Andre Schutzer Godoy, Aline Minalli Nakamura, Alice Douangamath, Yun Song, Gabriela Dias Noske, Victor Oliveira Gawriljuk, Rafaela Sachetto Fernandes, Humberto D Muniz Pereira, Ketllyn Irene Zagato Oliveira, Daren Fearon, Alexandre Dias, Tobias Krojer, Michael Fairhead, Alisa Powell, Louise Dunnet, Jose Brandao-Neto, Rachael Skyner, Rod Chalk, Dávid Bajusz, Miklós Bege, Anikó Borbás, György Miklós Keserű, Frank von Delft, Glaucius Oliva
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic acids research (2023)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Marion Schuller, Tryfon Zarganes-Tzitzikas, James Bennett, Stephane De Cesco, Daren Fearon, Frank von Delft, Oleg Fedorov, Paul E Brennan, Ivan Ahel
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens (Basel, Switzerland) 12 (2) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling 63 (10) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling 63 (10) (2023)
Marion Schuller, Tryfon Zarganes-Tzitzikas, James Bennett, Stephane De Cesco, Daren Fearon, Frank von Delft, Oleg Fedorov, Paul E Brennan, Ivan Ahel
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens (Basel, Switzerland) 12 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Melissa L Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbé Koekemoer, Matthew C Robinson, null null, John D Chodera, Alpha A Lee, Nir London, Annette von Delft, Frank von Delft, Hagit Achdout, Anthony Aimon, Dominic S Alonzi, Robert Arbon, Jasmin C Aschenbrenner, Blake H Balcomb, Elad Bar-David, Haim Barr, Amir Ben-Shmuel, James Bennett, Vitaliy A Bilenko, Bruce Borden, Pascale Boulet, Gregory R Bowman, Lennart Brewitz, Juliane Brun, Sarma Bvnbs, Mark Calmiano, Anna Carbery, Daniel W Carney, Emma Cattermole, Edcon Chang, Eugene Chernyshenko, Austin Clyde, Joseph E Coffland, Galit Cohen, Jason C Cole, Alessandro Contini, Lisa Cox, Tristan Ian Croll, Milan Cvitkovic, Steven De Jonghe, Alex Dias, Kim Donckers, David L Dotson, Alice Douangamath, Shirly Duberstein, Tim Dudgeon, Louise E Dunnett, Peter Eastman, Noam Erez, Charles J Eyermann, Michael Fairhead, Gwen Fate, Oleg Fedorov, Rafaela S Fernandes, Lori Ferrins, Richard Foster, Holly Foster, Laurent Fraisse, Ronen Gabizon, Adolfo García-Sastre, Victor O Gawriljuk, Paul Gehrtz, Carina Gileadi, Charline Giroud, William G Glass, Robert C Glen, Itai Glinert, Andre S Godoy, Marian Gorichko, Tyler Gorrie-Stone, Ed J Griffen, Amna Haneef, Storm Hassell Hart, Jag Heer, Michael Henry, Michelle Hill, Sam Horrell, Qiu Yu Judy Huang, Victor D Huliak, Matthew F D Hurley, Tomer Israely, Andrew Jajack, Jitske Jansen, Eric Jnoff, Dirk Jochmans, Tobias John, Benjamin Kaminow, Lulu Kang, Anastassia L Kantsadi, Peter W Kenny, J L Kiappes, Serhii O Kinakh, Boris Kovar, Tobias Krojer, Van Ngoc Thuy La, Sophie Laghnimi-Hahn, Bruce A Lefker, Haim Levy, Ryan M Lithgo, Ivan G Logvinenko, Petra Lukacik, Hannah Bruce Macdonald, Elizabeth M MacLean, Laetitia L Makower, Tika R Malla, Peter G Marples, Tatiana Matviiuk, Willam McCorkindale, Briana L McGovern, Sharon Melamed, Kostiantyn P Melnykov, Oleg Michurin, Pascal Miesen, Halina Mikolajek, Bruce F Milne, David Minh, Aaron Morris, Garrett M Morris, Melody Jane Morwitzer, Demetri Moustakas, Charles E Mowbray, Aline M Nakamura, Jose Brandao Neto, Johan Neyts, Luong Nguyen, Gabriela D Noske, Vladas Oleinikovas, Glaucius Oliva, Gijs J Overheul, C David Owen, Ruby Pai, Jin Pan, Nir Paran, Alexander Matthew Payne, Benjamin Perry, Maneesh Pingle, Jakir Pinjari, Boaz Politi, Ailsa Powell, Vladimír Pšenák, Iván Pulido, Reut Puni, Victor L Rangel, Rambabu N Reddi, Paul Rees, St Patrick Reid, Lauren Reid, Efrat Resnick, Emily Grace Ripka, Ralph P Robinson, Jaime Rodriguez-Guerra, Romel Rosales, Dominic A Rufa, Kadi Saar, Kumar Singh Saikatendu, Eidarus Salah, David Schaller, Jenke Scheen, Celia A Schiffer, Christopher J Schofield, Mikhail Shafeev, Aarif Shaikh, Ala M Shaqra, Jiye Shi, Khriesto Shurrush, Sukrit Singh, Assa Sittner, Peter Sjö, Rachael Skyner, Adam Smalley, Bart Smeets, Mihaela D Smilova, Leonardo J Solmesky, John Spencer, Claire Strain-Damerell, Vishwanath Swamy, Hadas Tamir, Jenny C Taylor, Rachael E Tennant, Warren Thompson, Andrew Thompson, Susana Tomásio, Charles W E Tomlinson, Igor S Tsurupa, Anthony Tumber, Ioannis Vakonakis, Ronald P van Rij, Laura Vangeel, Finny S Varghese, Mariana Vaschetto, Einat B Vitner, Vincent Voelz, Andrea Volkamer, Martin A Walsh, Walter Ward, Charlie Weatherall, Shay Weiss, Kris M White, Conor Francis Wild, Karolina D Witt, Matthew Wittmann, Nathan Wright, Yfat Yahalom-Ronen, Nese Kurt Yilmaz, Daniel Zaidmann, Ivy Zhang, Hadeer Zidane, Nicole Zitzmann, Sarah N Zvornicanin
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science (New York, N.Y.) 382 (6671) (2023)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Marion Schuller, Tryfon Zarganes-Tzitzikas, James Bennett, Stephane De Cesco, Daren Fearon, Frank von Delft, Oleg Fedorov, Paul E Brennan, Ivan Ahel
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens (Basel, Switzerland) 12 (2) (2023)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling (2023)
Tamar Skaist Mehlman, Justin T Biel, Syeda Maryam Azeem, Elliot R Nelson, Sakib Hossain, Louise Dunnett, Neil G Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A Keedy
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. eLife 12 (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling (2023)
Stephanie Wills, Ruben Sanchez-Garcia, Tim Dudgeon, Stephen D Roughley, Andy Merritt, Roderick Eliot Hubbard, James Davidson, Frank von Delft, Charlotte M Deane
Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search. Journal of chemical information and modeling (2023)
Harold Grosjean, Mehtap Işık, Anthony Aimon, David L Mobley, John D Chodera, Frank von Delft, Philip Charles Biggin
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. Journal of computer-aided molecular design 36 (4) (2022)
Anna Carbery, Rachael Skyner, Frank von Delft, Charlotte M Deane
Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries. Journal of medicinal chemistry 65 (16) (2022)
Evgenii M Osipov, Ali H Munawar, Steven Beelen, Daren Fearon, Alice Douangamath, Conor Wild, Stephen D Weeks, Arthur Van Aerschot, Frank von Delft, Sergei V Strelkov
Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors. RSC chemical biology 3 (8) (2022)
Yiyan Zheng, Ritika Sethi, Lingegowda S Mangala, Charlotte Taylor, Juliet Goldsmith, Ming Wang, Kenta Masuda, Eli M Carrami, David Mannion, Fabrizio Miranda, Sandra Herrero-Gonzalez, Karin Hellner, Fiona Chen, Abdulkhaliq Alsaadi, Ashwag Albukhari, Donatien Chedom Fotso, Christopher Yau, Dahai Jiang, Sunila Pradeep, Cristian Rodriguez-Aguayo, Gabriel Lopez-Berestein, Stefan Knapp, Nathanael S Gray, Leticia Campo, Kevin A Myers, Sunanda Dhar, David J P Ferguson, Robert C Bast, Anil K Sood, Frank von Delft, Ahmed Ashour Ahmed
Author Correction: Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation. Nature communications 13 (1) (2022)
Simon A Bray, Tim Dudgeon, Rachael E Skyner, Rolf Backofen, Bjoern Andreas Gruening, Frank von Delft
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease. Journal of cheminformatics 14 (1) (2022)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2. bioRxiv : the preprint server for biology (2022)
Dana M Klug, Fahima I M Idiris, Mark A T Blaskovich, Frank von Delft, Christopher G Dowson, Claas Kirchhelle, Adam P Roberts, Andrew C Singer, Matthew H Todd
There is no market for new antibiotics: this allows an open approach to research and development. Wellcome open research 6 (2021)
Marion Schuller, Galen J Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D Young, Luan Carvalho Martins, Dominique H Smith, Ursula Schulze-Gahmen, Tristan W Owens, Ishan Deshpande, Gregory E Merz, Aye C Thwin, Justin T Biel, Jessica K Peters, Michelle Moritz, Nadia Herrera, Huong T Kratochvil, null null, Anthony Aimon, James M Bennett, José Brandão-Neto, Aina E Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P Ferla, Martin R Fuchs, Tyler J Gorrie-Stone, James M Holton, Michael G Johnson, Tobias Krojer, George Meigs, Ailsa J Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E Skyner, Clyde A Smith, Alexei S Soares, Jennifer L Wierman, Kang Zhu, Peter O'Brien, Natalia Jura, Alan Ashworth, John J Irwin, Michael C Thompson, Jason E Gestwicki, Frank von Delft, Brian K Shoichet, Brian K Shoichet, Ivan Ahel
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Science advances 7 (16) (2021)
Dávid Bajusz, Warren S Wade, Grzegorz Satała, Andrzej J Bojarski, Janez Ilaš, Jessica Ebner, Florian Grebien, Henrietta Papp, Ferenc Jakab, Alice Douangamath, Daren Fearon, Frank von Delft, Marion Schuller, Ivan Ahel, Amanda Wakefield, Sándor Vajda, János Gerencsér, Péter Pallai, György Miklós Keserű
Exploring protein hotspots by optimized fragment pharmacophores. Nature communications 12 (1) (2021)
Hector Newman, Alen Krajnc, Dom Bellini, Charles J Eyermann, Grant A Boyle, Neil G Paterson, Katherine E McAuley, Robert Lesniak, Mukesh Gangar, Frank von Delft, Jürgen Brem, Kelly Chibale, Christopher J Schofield, Christopher G Dowson
High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. Journal of medicinal chemistry 64 (15) (2021)
Serena G Piticchio, Míriam Martínez-Cartró, Salvatore Scaffidi, Moira Rachman, Sergio Rodriguez-Arevalo, Ainoa Sanchez-Arfelis, Carmen Escolano, Sarah Picaud, Tobias Krojer, Panagis Filippakopoulos, Frank von Delft, Carles Galdeano, Xavier Barril
Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space. Journal of medicinal chemistry 64 (24) (2021)
Sabrina R Mackinnon, Tobias Krojer, William R Foster, Laura Diaz-Saez, Manshu Tang, Kilian V M Huber, Frank von Delft, Kent Lai, Paul E Brennan, Gustavo Arruda Bezerra, Wyatt W Yue
Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. ACS chemical biology 16 (4) (2021)
Nathan David Wright, Patrick M Collins, Lizbé Koekemoer, Tobias Krojer, Romain Talon, Elliot Nelson, Mingda Ye, Radosław Nowak, Joseph Newman, Jia Tsing Ng, Nick Mitrovich, Helton Wiggers, Frank von Delft
The low-cost Shifter microscope stage transforms the speed and robustness of protein crystal harvesting. Acta crystallographica. Section D, Structural biology 77 (Pt 1) (2021)
Janine L Gray, Frank von Delft, Paul E Brennan
Targeting the Small GTPase Superfamily through Their Regulatory Proteins. Angewandte Chemie (International ed. in English) 59 (16) (2020)
Raysa Khan Tareque, Storm Hassell-Hart, Tobias Krojer, Anthony Bradley, Srikannathasan Velupillai, Romain Talon, Michael Fairhead, Iain J Day, Kamlesh Bala, Robert Felix, Paul D Kemmitt, Paul E Brennan, Frank von Delft, Laura Díaz Sáez, Kilian V M Huber, John Spencer
Deliberately Losing Control of C-H Activation Processes in the Design of Small-Molecule-Fragment Arrays Targeting Peroxisomal Metabolism. ChemMedChem 15 (24) (2020)
Jack Scantlebury, Nathan Brown, Frank von Delft, Charlotte M Deane
Data Set Augmentation Allows Deep Learning-Based Virtual Screening to Better Generalize to Unseen Target Classes and Highlight Important Binding Interactions. Journal of chemical information and modeling 60 (8) (2020)
Lisa M Baker, Anthony Aimon, James B Murray, Allan E Surgenor, Natalia Matassova, Stephen D Roughley, Patrick M Collins, Tobias Krojer, Frank von Delft, Roderick Eliot Hubbard
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures. Communications chemistry 3 (1) (2020)
Alice Douangamath, Daren Fearon, Paul Gehrtz, Tobias Krojer, Petra Lukacik, C David Owen, Efrat Resnick, Claire Strain-Damerell, Anthony Aimon, Péter Ábrányi-Balogh, José Brandão-Neto, Anna Carbery, Gemma Davison, Alexandre Dias, Thomas D Downes, Louise Dunnett, Michael Fairhead, James D Firth, S Paul Jones, Aaron Keeley, György M Keserü, Hanna F Klein, Mathew P Martin, Martin E M Noble, Peter O'Brien, Ailsa J Powell, Rambabu N Reddi, Rachael E Skyner, Matthew Snee, Michael J Waring, Conor Wild, Nir London, Frank von Delft, Martin Austin Walsh
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nature communications 11 (1) (2020)
Lisa M Baker, Anthony Aimon, James B Murray, Allan E Surgenor, Natalia Matassova, Stephen D Roughley, Patrick M Collins, Tobias Krojer, Frank von Delft, Roderick Eliot Hubbard
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures. Communications chemistry 3 (1) (2020)
Sarah L Kidd, Elaine Fowler, Till Reinhardt, Thomas Compton, Natalia Mateu, Hector Newman, Dom Bellini, Romain Talon, Joseph McLoughlin, Tobias Krojer, Anthony Aimon, Anthony Bradley, Michael Fairhead, Paul D Brear, Laura Díaz-Sáez, Katherine McAuley, Hannah F Sore, Andrew Madin, Daniel H O' Donovan, Kilian V M Huber, Marko Hyvönen, Frank von Delft, Christopher G Dowson, David R Spring
Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion. Chemical science 11 (39) (2020)
Liz Potterton, Jon Agirre, Charles Ballard, Kathryn D Cowtan, Eleanor Dodson, Phil R Evans, Huw T Jenkins, Ronan Keegan, Eugene Krissinel, Kyle Stevenson, Andrey Lebedev, Stuart J McNicholas, Robert A Nicholls, Martin Noble, Navraj S Pannu, Christian Roth, George Sheldrick, Pavol Skubak, Johan P Turkenburg, Ville Uski, Frank von Delft, David Geoffrey Waterman, Keith S Wilson, Martyn David Winn, Marcin Wojdyr
CCP4i2: the new graphical user interface to the CCP4 program suite. Acta crystallographica. Section D, Structural biology 74 (Pt 2) (2018)
Yiyan Zheng, Ritika Sethi, Lingegowda S Mangala, Charlotte Taylor, Juliet Goldsmith, Ming Wang, Kenta Masuda, Mohammad Karaminejadranjbar, David Mannion, Fabrizio Miranda, Sandra Herrero-Gonzalez, Karin Hellner, Fiona Chen, Abdulkhaliq Alsaadi, Ashwag Albukhari, Donatien Chedom Fotso, Christopher Yau, Dahai Jiang, Sunila Pradeep, Cristian Rodriguez-Aguayo, Gabriel Lopez-Berestein, Stefan Knapp, Nathanael S Gray, Leticia Campo, Kevin A Myers, Sunanda Dhar, David J P Ferguson, Robert C Bast, Anil K Sood, Frank von Delft, Ahmed Ashour Ahmed
Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation. Nature communications 9 (1) (2018)
Daniel A Keedy, Zachary B Hill, Justin T Biel, Emily Kang, T Justin Rettenmaier, José Brandão-Neto, Nicholas M Pearce, Frank von Delft, James A Wells, Brian K Shoichet
An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. eLife 7 (2018)
Jonathan M Grimes, David R Hall, Alun W Ashton, Gwyndaf Evans, Robin L Owen, Armin Wagner, Katherine Evelyn McAuley, Frank von Delft, Allen M Orville, Thomas Sorensen, Martin Austin Walsh, Helen Mary Ginn, David I Stuart
Where is crystallography going? Acta crystallographica. Section D, Structural biology 74 (Pt 2) (2018)
Nicholas M Pearce, Tobias Krojer, Anthony R Bradley, Patrick M Collins, Radosław P Nowak, Romain Talon, Brian D Marsden, Sebastian Kelm, Jiye Shi, Charlotte M Deane, Frank von Delft
A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nature communications 8 (2017)
Daniel J Foley, Philip G E Craven, Patrick M Collins, Richard G Doveston, Anthony Aimon, Romain Talon, Ian Churcher, Frank von Delft, Stephen P Marsden, Adam Nelson
Synthesis and Demonstration of the Biological Relevance of sp3 -rich Scaffolds Distantly Related to Natural Product Frameworks. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (60) (2017)