Deliverables
Report about Public Engagement Activities
Announcement of the Supervisory BoardThe Supervisory Board will consist of the Executive Board, the Advisory Board, the Education Board, the project manager and one fellow
Report 2 about Public Engagement ActivitiesReport about Public engagement activities
Annual Newsletter reporting on AEGIS results
AEGIS Newsletter 3Annual Newsletter reporting on AEGIS results
AEGIS Newsletter 1Annual Newsletter reporting on AEGIS results
Report about the Schools of the 1st Year
Method development induced pocketsMethodology to induce pockets or stabilize transient conformational states by fragments
Web-based MCR platformWeb-based platform for the public use of the MCR-based fragment library, including reaction pathway tools
Schools 2Report about the Schools of the 2nd Year
Optimized libraryUnified, annotated virtual library available to consortium members, de-novo exploratory library
Virtual screening & de novo designNovel effector strategies for virtual screening models including flexibility and transient hot spots
Schools 3Report about the Schools of the 3rd Year
Transient features extractionDetection of transient features for ligand optimization
Publications
Author(s):
Markella Konstantinidou, Tryfon Zarganes-Tzitzikas, Katarzyna Magiera-Mularz, Tad A. Holak, Alexander Dömling
Published in:
Angewandte Chemie International Edition, Issue 57/18, 2018, Page(s) 4840-4848, ISSN 1433-7851
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/anie.201710407
Author(s):
Sergey Lunev, Sabine Butzloff, Atilio R. Romero, Marleen Linzke, Fernando A. Batista, Kamila A. Meissner, Ingrid B. Müller, Alaa Adawy, Carsten Wrenger, Matthew R. Groves
Published in:
PLOS ONE, Issue 13/4, 2018, Page(s) e0195011, ISSN 1932-6203
Publisher:
Public Library of Science
DOI:
10.1371/journal.pone.0195011
Author(s):
Rudrakshula Madhavachary, Naganaboina Naveen, Yuanze Wang, Qian Wang, Markella Konstantinidou, Alexander Dömling
Published in:
European Journal of Organic Chemistry, Issue 2018/24, 2018, Page(s) 3139-3143, ISSN 1434-193X
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/ejoc.201800557
Author(s):
João Crispim Encarnação, Tim Schulte, Adnane Achour, Hanna Björkelund, Karl Andersson
Published in:
Applied Microbiology and Biotechnology, Issue 102/9, 2018, Page(s) 4193-4201, ISSN 0175-7598
Publisher:
Springer Verlag
DOI:
10.1007/s00253-018-8919-3
Author(s):
Ave Kuusk, João Filipe Neves, Kenny Bravo-Rodriguez, Anders Gunnarsson, Yasser B. Ruiz-Blanco, Michael Ehrmann, Hongming Chen, Isabelle Landrieu, Elsa Sanchez-Garcia, Helen Boyd, Christian Ottmann, Richard G. Doveston
Published in:
ACS Chemical Biology, Issue 15/1, 2019, Page(s) 262-271, ISSN 1554-8929
Publisher:
American Chemical Society
DOI:
10.1021/acschembio.9b00893
Author(s):
Fernando A. Batista, Soraya S. Bosch, Sabine Butzloff, Sergey Lunev, Kamila A. Meissner, Marleen Linzke, Atilio R. Romero, Chao Wang, Ingrid B. Müller, Alexander S. S. Dömling, Matthew R. Groves, Carsten Wrenger
Published in:
MicrobiologyOpen, Issue 8/7, 2018, Page(s) online, ISSN 2045-8827
Publisher:
John Wiley and Sons Inc.
DOI:
10.1002/mbo3.779
Author(s):
D. Nakladal, H. Buikema, A. Reyes Romero, S. P. H. Lambooy, J. Bouma, G. Krenning, P. Vogelaar, A. C. van der Graaf, M. R. Groves, J. Kyselovic, R. H. Henning, L. E. Deelman
Published in:
Scientific Reports, Issue 9/1, 2019, Page(s) 9, Article number: 13, ISSN 2045-2322
Publisher:
Nature Publishing Group
DOI:
10.1038/s41598-018-36788-0
Author(s):
Santosh Kurhade, Markella Konstantinidou, Fandi Sutanto, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Published in:
European Journal of Organic Chemistry, Issue 2019/10, 2019, Page(s) 2029-2034, ISSN 1434-193X
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/ejoc.201801880
Author(s):
Alanod D. Al-Qahtani, Sara S. Bashraheel, Fatma B. Rashidi, C. David O’Connor, Atilio Reyes Romero, Alexander Domling, Sayed K. Goda
Published in:
Biomedicine & Pharmacotherapy, Issue 112, 2019, Page(s) 108725, ISSN 0753-3322
Publisher:
Elsevier Masson
DOI:
10.1016/j.biopha.2019.108725
Author(s):
Constantinos G. Neochoritis, Shabnam Shaabani, Maryam Ahmadianmoghaddam, Tryfon Zarganes-Tzitzikas, Li Gao, Michaela Novotná, Tatiana Mitríková, Atilio Reyes Romero, Marina Ika Irianti, Ruixue Xu, Joe Olechno, Richard Ellson, Victoria Helan, Michael Kossenjans, Matthew R. Groves, Alexander Dömling
Published in:
Science Advances, Issue 5/7, 2019, Page(s) eaaw4607, ISSN 2375-2548
Publisher:
https://www.aaas.org/
DOI:
10.1126/sciadv.aaw4607
Author(s):
Qian Wang, Angelina Osipyan, Markella Konstantinidou, Roberto Butera, Kumchok C. Mgimpatsang, Svitlana V. Shishkina, Alexander Dömling
Published in:
The Journal of Organic Chemistry, Issue 84/18, 2019, Page(s) 12148-12156, ISSN 0022-3263
Publisher:
American Chemical Society
DOI:
10.1021/acs.joc.9b01258
Author(s):
Markella Konstantinidou, Jingyao Li, Bidong Zhang, Zefeng Wang, Shabnam Shaabani, Frans Ter Brake, Khaled Essa, Alexander Dömling
Published in:
Expert Opinion on Drug Discovery, Issue 14/12, 2019, Page(s) 1255-1268, ISSN 1746-0441
Publisher:
Informa Healthcare
DOI:
10.1080/17460441.2019.1659242
Author(s):
Varsha R. Jumde, Milon Mondal, Robin M. Gierse, M. Yagiz Unver, Francesca Magari, Roos C. W. van Lier, Andreas Heine, Gerhard Klebe, Anna K. H. Hirsch
Published in:
ChemMedChem, Issue 13/21, 2018, Page(s) 2266-2270, ISSN 1860-7179
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201800446
Author(s):
Qian Wang, Kumchok C. Mgimpatsang, Markella Konstantinidou, Svitlana V. Shishkina, Alexander Dömling
Published in:
Organic Letters, Issue 21/18, 2019, Page(s) 7320-7323, ISSN 1523-7060
Publisher:
American Chemical Society
DOI:
10.1021/acs.orglett.9b02614
Author(s):
Markella Konstantinidou, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuscik, Alexander Dömling
Published in:
European Journal of Organic Chemistry, Issue 2018/47, 2018, Page(s) 6714-6719, ISSN 1434-193X
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/ejoc.201801276
Author(s):
Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Published in:
Chemical Reviews, Issue 119/18, 2019, Page(s) 10520-10594, ISSN 0009-2665
Publisher:
American Chemical Society
DOI:
10.1021/acs.chemrev.8b00728
Author(s):
Engi Hassaan, Per‐Olof Eriksson, Stefan Geschwindner, Andreas Heine, Gerhard Klebe
Published in:
ChemMedChem, Issue 15/3, 2020, Page(s) 324-337, ISSN 1860-7179
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201900604
Author(s):
Maciej Dawidowski, Vishal C. Kalel, Valeria Napolitano, Roberto Fino, Kenji Schorpp, Leonidas Emmanouilidis, Dominik Lenhart, Michael Ostertag, Marcel Kaiser, Marta Kolonko, Bettina Tippler, Wolfgang Schliebs, Grzegorz Dubin, Pascal Mäser, Igor V. Tetko, Kamyar Hadian, Oliver Plettenburg, Ralf Erdmann, Michael Sattler, Grzegorz M. Popowicz
Published in:
Journal of Medicinal Chemistry, Issue 63/2, 2020, Page(s) 847-879, ISSN 0022-2623
Publisher:
American Chemical Society
DOI:
10.1021/acs.jmedchem.9b01876
Author(s):
Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Published in:
Scientific Reports, Issue 8/1, 2018, Page(s) 8, Article number: 16469, ISSN 2045-2322
Publisher:
Nature Publishing Group
DOI:
10.1038/s41598-018-34677-0
Author(s):
Lukas Friedrich, Ryan Byrne, Aaron Treder, Inderjeet Singh, Christoph Bauer, Thomas Gudermann, Michael Mederos y Schnitzler, Ursula Storch, Gisbert Schneider
Published in:
ChemMedChem, Issue online, 2020, Page(s) online, ISSN 1860-7179
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.202000017
Author(s):
R. Fino, R. Byrne, C.A. Softley, M. Sattler, G. Schneider, G.M. Popowicz
Published in:
Computational and Structural Biotechnology Journal, Issue 18, 2020, Page(s) 603-611, ISSN 2001-0370
Publisher:
Elsevier
DOI:
10.1016/j.csbj.2020.02.015
Author(s):
Ekaterina L. Ratkova, Maciej Dawidowski, Valeria Napolitano, Grzegorz Dubin, Roberto Fino, Michael S. Ostertag, Michael Sattler, Grzegorz Popowicz, Igor V. Tetko
Published in:
Chemical Communications, Issue "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", 2020, Page(s) "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", ISSN 1359-7345
Publisher:
Royal Society of Chemistry
DOI:
10.1039/c9cc07714f
Author(s):
Maxime Denis, Charlotte Softley, Stefano Giuntini, Matteo Gentili, Enrico Ravera, Giacomo Parigi, Marco Fragai, Grzegorz Popowicz, Michael Sattler, Claudio Luchinat, Linda Cerofolini, Cristina Nativi
Published in:
ChemPhysChem, Issue https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, 2020, Page(s) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, ISSN 1439-4235
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/cphc.202000071
Author(s):
Sara Marie Øie Solbak, Jie Zang, Dilip Narayanan, Lars Jakobsen Høj, Saskia Bucciarelli, Charlotte Softley, Sebastian Meier, Annette Eva Langkilde, Charlotte Held Gotfredsen, Michael Sattler, Anders Bach
Published in:
Journal of Medicinal Chemistry, Issue 63/3, 2020, Page(s) 1156-1177, ISSN 0022-2623
Publisher:
American Chemical Society
DOI:
10.1021/acs.jmedchem.9b01492
Author(s):
Charlotte A. Softley, Krzysztof M. Zak, Mark J. Bostock, Roberto Fino, Richard Xu Zhou, Marta Kolonko, Ramona Mejdi-Nitiu, Hannelore Meyer, Michael Sattler, Grzegorz M. Popowicz
Published in:
Antimicrobial Agents and Chemotherapy, Issue 64/6, 2020, Page(s) online, ISSN 0066-4804
Publisher:
American Society for Microbiology
DOI:
10.1128/aac.00123-20
Author(s):
Markella Konstantinidou, Francesca Magari, Fandi Sutanto, Jörg Haupenthal, Varsha R. Jumde, M. Yagiz Ünver, Andreas Heine, Carlos Jamie Camacho, Anna K. H. Hirsch, Gerhard Klebe, Alexander Dömling
Published in:
ChemMedChem, Issue online, 2020, Page(s) online, ISSN 1860-7179
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.202000024
Author(s):
Giulia Opassi, Helena Nordström, Arne Lundin, Valeria Napolitano, Francesca Magari, Tom Dzus, Gerhard Klebe, U. Helena Danielson
Published in:
Protein Science, Issue 29/4, 2020, Page(s) 977-989, ISSN 0961-8368
Publisher:
Cold Spring Harbor Laboratory Press
DOI:
10.1002/pro.3834
Author(s):
Zarganes-Tzitzikas T, Konstantinidou M, Gao Y, Krzemien D, Zak K, Dubin G, Holak TA, Dömling A
Published in:
Expert Opin Ther Pat, Issue 26(9), 2016, Page(s) 973-7, ISSN 1354-3776
Publisher:
Ashley Publications Ltd.
DOI:
10.1080/13543776.2016.1206527
Author(s):
Richard G. Doveston, Ave Kuusk, Sebastian A. Andrei, Seppe Leysen, Qing Cao, Maria P. Castaldi, Adam Hendricks, Luc Brunsveld, Hongming Chen, Helen Boyd, Christian Ottmann
Published in:
FEBS Letters, Issue 591/16, 2017, Page(s) 2449-2457, ISSN 0014-5793
Publisher:
Elsevier BV
DOI:
10.1002/1873-3468.12723
Author(s):
Maria Pia Fuggetta, Antonella De Mico, Andrea Cottarelli, Franco Morelli, Manuela Zonfrillo, Fausta Ulgheri, Paola Peluso, Alberto Mannu, Francesco Deligia, Mauro Marchetti, Giovanni Roviello, Atilio Reyes Romero, Alexander Dömling, Pietro Spanu
Published in:
Journal of Medicinal Chemistry, Issue 59/19, 2016, Page(s) 9140-9149, ISSN 0022-2623
Publisher:
American Chemical Society
DOI:
10.1021/acs.jmedchem.6b01046
Author(s):
Jo�o Encarna��o, Pavel Barta, Torgny Fornstedt, Karl Andersson
Published in:
Biomedical Reports, Issue Vol. 7 Issue 5, 2017, Page(s) 400-406, ISSN 2049-9434
Publisher:
Spandidos Publications
DOI:
10.3892/br.2017.982
Author(s):
Ryan Byrne, Gisbert Schneider
Published in:
Systems Chemical Biology - Methods and Protocols, Issue 1888, 2019, Page(s) 273-309, ISBN 978-1-4939-8890-7
Publisher:
Springer New York
DOI:
10.1007/978-1-4939-8891-4_16
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