Accelerated Early staGe drug diScovery

Risultati finali

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

Pubblicazioni

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

Autori: Markella Konstantinidou, Tryfon Zarganes-Tzitzikas, Katarzyna Magiera-Mularz, Tad A. Holak, Alexander Dömling
Pubblicato in: Angewandte Chemie International Edition, Numero 57/18, 2018, Pagina/e 4840-4848, ISSN 1433-7851
Editore: 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

Autori: 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
Pubblicato in: PLOS ONE, Numero 13/4, 2018, Pagina/e e0195011, ISSN 1932-6203
Editore: Public Library of Science
DOI: 10.1371/journal.pone.0195011

β-Carbolinone Analogues from the Ugi Silver Mine

Autori: Rudrakshula Madhavachary, Naganaboina Naveen, Yuanze Wang, Qian Wang, Markella Konstantinidou, Alexander Dömling
Pubblicato in: European Journal of Organic Chemistry, Numero 2018/24, 2018, Pagina/e 3139-3143, ISSN 1434-193X
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201800557

Detecting ligand interactions in real time on living bacterial cells

Autori: João Crispim Encarnação, Tim Schulte, Adnane Achour, Hanna Björkelund, Karl Andersson
Pubblicato in: Applied Microbiology and Biotechnology, Numero 102/9, 2018, Pagina/e 4193-4201, ISSN 0175-7598
Editore: 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

Autori: 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
Pubblicato in: ACS Chemical Biology, Numero 15/1, 2019, Pagina/e 262-271, ISSN 1554-8929
Editore: American Chemical Society
DOI: 10.1021/acschembio.9b00893

Oligomeric protein interference validates druggability of aspartate interconversion in Plasmodium falciparum

Autori: 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
Pubblicato in: MicrobiologyOpen, Numero 8/7, 2018, Pagina/e online, ISSN 2045-8827
Editore: 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

Autori: 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
Pubblicato in: Scientific Reports, Numero 9/1, 2019, Pagina/e 9, Article number: 13, ISSN 2045-2322
Editore: 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

Autori: Santosh Kurhade, Markella Konstantinidou, Fandi Sutanto, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Pubblicato in: European Journal of Organic Chemistry, Numero 2019/10, 2019, Pagina/e 2029-2034, ISSN 1434-193X
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801880

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

Autori: Alanod D. Al-Qahtani, Sara S. Bashraheel, Fatma B. Rashidi, C. David O’Connor, Atilio Reyes Romero, Alexander Domling, Sayed K. Goda
Pubblicato in: Biomedicine & Pharmacotherapy, Numero 112, 2019, Pagina/e 108725, ISSN 0753-3322
Editore: Elsevier Masson
DOI: 10.1016/j.biopha.2019.108725

Rapid approach to complex boronic acids

Autori: 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
Pubblicato in: Science Advances, Numero 5/7, 2019, Pagina/e eaaw4607, ISSN 2375-2548
Editore: https://www.aaas.org/
DOI: 10.1126/sciadv.aaw4607

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

Autori: Qian Wang, Angelina Osipyan, Markella Konstantinidou, Roberto Butera, Kumchok C. Mgimpatsang, Svitlana V. Shishkina, Alexander Dömling
Pubblicato in: The Journal of Organic Chemistry, Numero 84/18, 2019, Pagina/e 12148-12156, ISSN 0022-3263
Editore: American Chemical Society
DOI: 10.1021/acs.joc.9b01258

PROTACs– a game-changing technology

Autori: Markella Konstantinidou, Jingyao Li, Bidong Zhang, Zefeng Wang, Shabnam Shaabani, Frans Ter Brake, Khaled Essa, Alexander Dömling
Pubblicato in: Expert Opinion on Drug Discovery, Numero 14/12, 2019, Pagina/e 1255-1268, ISSN 1746-0441
Editore: Informa Healthcare
DOI: 10.1080/17460441.2019.1659242

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

Autori: 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
Pubblicato in: ChemMedChem, Numero 13/21, 2018, Pagina/e 2266-2270, ISSN 1860-7179
Editore: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.201800446

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

Autori: Qian Wang, Kumchok C. Mgimpatsang, Markella Konstantinidou, Svitlana V. Shishkina, Alexander Dömling
Pubblicato in: Organic Letters, Numero 21/18, 2019, Pagina/e 7320-7323, ISSN 1523-7060
Editore: American Chemical Society
DOI: 10.1021/acs.orglett.9b02614

Glutarimide Alkaloids Through Multicomponent Reaction Chemistry

Autori: Markella Konstantinidou, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuscik, Alexander Dömling
Pubblicato in: European Journal of Organic Chemistry, Numero 2018/47, 2018, Pagina/e 6714-6719, ISSN 1434-193X
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801276

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Autori: Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Pubblicato in: Chemical Reviews, Numero 119/18, 2019, Pagina/e 10520-10594, ISSN 0009-2665
Editore: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00728

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

Autori: Engi Hassaan, Per‐Olof Eriksson, Stefan Geschwindner, Andreas Heine, Gerhard Klebe
Pubblicato in: ChemMedChem, Numero 15/3, 2020, Pagina/e 324-337, ISSN 1860-7179
Editore: 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

Autori: 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
Pubblicato in: Journal of Medicinal Chemistry, Numero 63/2, 2020, Pagina/e 847-879, ISSN 0022-2623
Editore: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01876

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Autori: Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Pubblicato in: Scientific Reports, Numero 8/1, 2018, Pagina/e 8, Article number: 16469, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-018-34677-0

Autori: Lukas Friedrich, Ryan Byrne, Aaron Treder, Inderjeet Singh, Christoph Bauer, Thomas Gudermann, Michael Mederos y Schnitzler, Ursula Storch, Gisbert Schneider
Pubblicato in: ChemMedChem, Numero online, 2020, Pagina/e online, ISSN 1860-7179
Editore: 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

Autori: R. Fino, R. Byrne, C.A. Softley, M. Sattler, G. Schneider, G.M. Popowicz
Pubblicato in: Computational and Structural Biotechnology Journal, Numero 18, 2020, Pagina/e 603-611, ISSN 2001-0370
Editore: Elsevier
DOI: 10.1016/j.csbj.2020.02.015

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

Autori: Ekaterina L. Ratkova, Maciej Dawidowski, Valeria Napolitano, Grzegorz Dubin, Roberto Fino, Michael S. Ostertag, Michael Sattler, Grzegorz Popowicz, Igor V. Tetko
Pubblicato in: Chemical Communications, Numero "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", 2020, Pagina/e "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", ISSN 1359-7345
Editore: 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

Autori: Maxime Denis, Charlotte Softley, Stefano Giuntini, Matteo Gentili, Enrico Ravera, Giacomo Parigi, Marco Fragai, Grzegorz Popowicz, Michael Sattler, Claudio Luchinat, Linda Cerofolini, Cristina Nativi
Pubblicato in: ChemPhysChem, Numero https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, 2020, Pagina/e https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, ISSN 1439-4235
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202000071

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

Autori: 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
Pubblicato in: Journal of Medicinal Chemistry, Numero 63/3, 2020, Pagina/e 1156-1177, ISSN 0022-2623
Editore: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01492

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

Autori: 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
Pubblicato in: Antimicrobial Agents and Chemotherapy, Numero 64/6, 2020, Pagina/e online, ISSN 0066-4804
Editore: American Society for Microbiology
DOI: 10.1128/aac.00123-20

Rapid Discovery of Aspartyl Protease Inhibitors Using an Anchoring Approach

Autori: 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
Pubblicato in: ChemMedChem, Numero online, 2020, Pagina/e online, ISSN 1860-7179
Editore: 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

Autori: Giulia Opassi, Helena Nordström, Arne Lundin, Valeria Napolitano, Francesca Magari, Tom Dzus, Gerhard Klebe, U. Helena Danielson
Pubblicato in: Protein Science, Numero 29/4, 2020, Pagina/e 977-989, ISSN 0961-8368
Editore: Cold Spring Harbor Laboratory Press
DOI: 10.1002/pro.3834

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

Autori: Zarganes-Tzitzikas T, Konstantinidou M, Gao Y, Krzemien D, Zak K, Dubin G, Holak TA, Dömling A
Pubblicato in: Expert Opin Ther Pat, Numero 26(9), 2016, Pagina/e 973-7, ISSN 1354-3776
Editore: Ashley Publications Ltd.
DOI: 10.1080/13543776.2016.1206527

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

Autori: 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
Pubblicato in: FEBS Letters, Numero 591/16, 2017, Pagina/e 2449-2457, ISSN 0014-5793
Editore: 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

Autori: 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
Pubblicato in: Journal of Medicinal Chemistry, Numero 59/19, 2016, Pagina/e 9140-9149, ISSN 0022-2623
Editore: American Chemical Society
DOI: 10.1021/acs.jmedchem.6b01046

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

Autori: Joï¿½o Encarnaï¿½ï¿½o, Pavel Barta, Torgny Fornstedt, Karl Andersson
Pubblicato in: Biomedical Reports, Numero Vol. 7 Numero 5, 2017, Pagina/e 400-406, ISSN 2049-9434
Editore: Spandidos Publications
DOI: 10.3892/br.2017.982

In Silico Target Prediction for Small Molecules

Autori: Ryan Byrne, Gisbert Schneider
Pubblicato in: Systems Chemical Biology - Methods and Protocols, Numero 1888, 2019, Pagina/e 273-309, ISBN 978-1-4939-8890-7
Editore: Springer New York
DOI: 10.1007/978-1-4939-8891-4_16

Risultati finali

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