Accelerated Early staGe drug diScovery

Deliverables

Report 1 about Public Engagement Activities

Report about Public Engagement Activities

The 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 Activities

Report about Public engagement activities

AEGIS Newsletter 2

Annual Newsletter reporting on AEGIS results

AEGIS Newsletter 3

Annual Newsletter reporting on AEGIS results

AEGIS Newsletter 1

Annual Newsletter reporting on AEGIS results

Schools 1

Report about the Schools of the 1st Year

Method development induced pockets

Methodology to induce pockets or stabilize transient conformational states by fragments

Web-based MCR platform

Web-based platform for the public use of the MCR-based fragment library, including reaction pathway tools

Schools 2

Report about the Schools of the 2nd Year

Optimized library

Unified, annotated virtual library available to consortium members, de-novo exploratory library

Virtual screening & de novo design

Novel effector strategies for virtual screening models including flexibility and transient hot spots

Schools 3

Report about the Schools of the 3rd Year

Transient features extraction

Detection of transient features for ligand optimization

Searching for OpenAIRE data...

Publications

Immune Checkpoint PD-1/PD-L1: Is There Life Beyond Antibodies?

Author(s): Markella Konstantinidou, Tryfon Zarganes-Tzitzikas, Katarzyna Magiera-Mularz, Tad A. Holak, Alexander Dömling
Published in: Angewandte Chemie International Edition, 57/18, 2018, Page(s) 4840-4848, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201710407

Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro

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, 13/4, 2018, Page(s) e0195011, ISSN 1932-6203
Publisher: Public Library of Science
DOI: 10.1371/journal.pone.0195011

β-Carbolinone Analogues from the Ugi Silver Mine

Author(s): Rudrakshula Madhavachary, Naganaboina Naveen, Yuanze Wang, Qian Wang, Markella Konstantinidou, Alexander Dömling
Published in: European Journal of Organic Chemistry, 2018/24, 2018, Page(s) 3139-3143, ISSN 1434-193X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201800557

Detecting ligand interactions in real time on living bacterial cells

Author(s): João Crispim Encarnação, Tim Schulte, Adnane Achour, Hanna Björkelund, Karl Andersson
Published in: Applied Microbiology and Biotechnology, 102/9, 2018, Page(s) 4193-4201, ISSN 0175-7598
Publisher: Springer Verlag
DOI: 10.1007/s00253-018-8919-3

Adoption of a Turn Conformation Drives the Binding Affinity of p53 C-Terminal Domain Peptides to 14-3-3σ

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, 15/1, 2019, Page(s) 262-271, ISSN 1554-8929
Publisher: American Chemical Society
DOI: 10.1021/acschembio.9b00893

Oligomeric protein interference validates druggability of aspartate interconversion in Plasmodium falciparum

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, 8/7, 2018, Page(s) online, ISSN 2045-8827
Publisher: John Wiley and Sons Inc.
DOI: 10.1002/mbo3.779

The (R)-enantiomer of the 6-chromanol derivate SUL-121 improves renal graft perfusion via antagonism of the α1-adrenoceptor

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, 9/1, 2019, Page(s) 9, Article number: 13, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-018-36788-0

Sequential Multicomponent Synthesis of 2-(Imidazo[1,5-α]pyridin-1-yl)-1,3,4-Oxadiazoles

Author(s): Santosh Kurhade, Markella Konstantinidou, Fandi Sutanto, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Published in: European Journal of Organic Chemistry, 2019/10, 2019, Page(s) 2029-2034, ISSN 1434-193X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801880

Production of “biobetter” variants of glucarpidase with enhanced enzyme activity

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, 112, 2019, Page(s) 108725, ISSN 0753-3322
Publisher: Elsevier Masson
DOI: 10.1016/j.biopha.2019.108725

Rapid approach to complex boronic acids

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, 5/7, 2019, Page(s) eaaw4607, ISSN 2375-2548
Publisher: https://www.aaas.org/
DOI: 10.1126/sciadv.aaw4607

Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused Polyheterocycles

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, 84/18, 2019, Page(s) 12148-12156, ISSN 0022-3263
Publisher: American Chemical Society
DOI: 10.1021/acs.joc.9b01258

PROTACs– a game-changing technology

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, 14/12, 2019, Page(s) 1255-1268, ISSN 1746-0441
Publisher: Informa Healthcare
DOI: 10.1080/17460441.2019.1659242

Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin

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, 13/21, 2018, Page(s) 2266-2270, ISSN 1860-7179
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.201800446

1,3,4-Oxadiazoles by Ugi-Tetrazole and Huisgen Reaction

Author(s): Qian Wang, Kumchok C. Mgimpatsang, Markella Konstantinidou, Svitlana V. Shishkina, Alexander Dömling
Published in: Organic Letters, 21/18, 2019, Page(s) 7320-7323, ISSN 1523-7060
Publisher: American Chemical Society
DOI: 10.1021/acs.orglett.9b02614

Glutarimide Alkaloids Through Multicomponent Reaction Chemistry

Author(s): Markella Konstantinidou, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuscik, Alexander Dömling
Published in: European Journal of Organic Chemistry, 2018/47, 2018, Page(s) 6714-6719, ISSN 1434-193X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801276

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Author(s): Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Published in: Chemical Reviews, 119/18, 2019, Page(s) 10520-10594, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00728

Fragments as Novel Starting Points for tRNA‐Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies

Author(s): Engi Hassaan, Per‐Olof Eriksson, Stefan Geschwindner, Andreas Heine, Gerhard Klebe
Published in: ChemMedChem, 15/3, 2020, Page(s) 324-337, ISSN 1860-7179
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.201900604

Structure–Activity Relationship in Pyrazolo[4,3- c ]pyridines, First Inhibitors of PEX14–PEX5 Protein–Protein Interaction with Trypanocidal Activity

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, 63/2, 2020, Page(s) 847-879, ISSN 0022-2623
Publisher: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01876

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Author(s): Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Published in: Scientific Reports, 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, online, 2020, Page(s) online, ISSN 1860-7179
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.202000017

Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening

Author(s): R. Fino, R. Byrne, C.A. Softley, M. Sattler, G. Schneider, G.M. Popowicz
Published in: Computational and Structural Biotechnology Journal, 18, 2020, Page(s) 603-611, ISSN 2001-0370
Publisher: Elsevier
DOI: 10.1016/j.csbj.2020.02.015

Water envelope has a critical impact on the design of protein–protein interaction inhibitors

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, "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

The photo‐catalysed thiol‐ene reaction: a new tag to yield fast, selective and irreversible paramagnetic tagging of proteins

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, 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

Developing Inhibitors of the p47phox–p22phox Protein–Protein Interaction by Fragment-Based Drug Discovery

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, 63/3, 2020, Page(s) 1156-1177, ISSN 0022-2623
Publisher: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01492

Structure and Molecular Recognition Mechanism of IMP-13 Metallo-β-Lactamase

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, 64/6, 2020, Page(s) online, ISSN 0066-4804
Publisher: American Society for Microbiology
DOI: 10.1128/aac.00123-20

Rapid Discovery of Aspartyl Protease Inhibitors Using an Anchoring Approach

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, online, 2020, Page(s) online, ISSN 1860-7179
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.202000024

Establishing Trypanosoma cruzi farnesyl pyrophosphate synthase as a viable target for biosensor driven fragment‐based lead discovery

Author(s): Giulia Opassi, Helena Nordström, Arne Lundin, Valeria Napolitano, Francesca Magari, Tom Dzus, Gerhard Klebe, U. Helena Danielson
Published in: Protein Science, 29/4, 2020, Page(s) 977-989, ISSN 0961-8368
Publisher: Cold Spring Harbor Laboratory Press
DOI: 10.1002/pro.3834

Inhibitors of programmed cell death 1 (PD-1): a patent review (2010-2015)

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, 26(9), 2016, Page(s) 973-7, ISSN 1354-3776
Publisher: Ashley Publications Ltd.
DOI: 10.1080/13543776.2016.1206527

Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction

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, 591/16, 2017, Page(s) 2449-2457, ISSN 0014-5793
Publisher: Elsevier BV
DOI: 10.1002/1873-3468.12723

Synthesis and Enantiomeric Separation of a Novel Spiroketal Derivative: A Potent Human Telomerase Inhibitor with High in Vitro Anticancer Activity

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, 59/19, 2016, Page(s) 9140-9149, ISSN 0022-2623
Publisher: American Chemical Society
DOI: 10.1021/acs.jmedchem.6b01046

Impact of assay temperature on antibody binding characteristics in living cells: A case study

Author(s): Joï¿½o Encarnaï¿½ï¿½o, Pavel Barta, Torgny Fornstedt, Karl Andersson
Published in: Biomedical Reports, Vol. 7 Issue 5, 2017, Page(s) 400-406, ISSN 2049-9434
Publisher: Spandidos Publications
DOI: 10.3892/br.2017.982

In Silico Target Prediction for Small Molecules

Author(s): Ryan Byrne, Gisbert Schneider
Published in: Systems Chemical Biology - Methods and Protocols, 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

Deliverables

Publications

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